4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole

C136H78N18OS — CID 158237499

IUPAC4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccccc5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7oc8ccccc8c7c65)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc4c3n2)cc1.c1ccc2c(-c3ncc4c5ccccc5c5cnc(-c6cccc7ccccc67)nc5c4n3)cccc2c1
InChIInChI=1S/C38H21N5O.C38H21N5S.C34H20N4.C26H16N4/c2*1-2-10-22(11-3-1)37-39-20-28-23-12-4-5-13-24(23)29-21-40-38(42-35(29)34(28)41-37)43-30-16-8-6-14-25(30)26-18-19-32-33(36(26)43)27-15-7-9-17-31(27)44-32;1-3-13-23-21(9-1)11-7-17-27(23)33-35-19-29-25-15-5-6-16-26(25)30-20-36-34(38-32(30)31(29)37-33)28-18-8-12-22-10-2-4-14-24(22)28;1-3-9-17(10-4-1)25-27-15-21-19-13-7-8-14-20(19)22-16-28-26(18-11-5-2-6-12-18)30-24(22)23(21)29-25/h2*1-21H;1-20H;1-16H
InChIKeyGFDKLLALDQIWFK-UHFFFAOYSA-N
MW2012.31 g/mol
LogP33.67
Rot. Bonds8

About 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole

4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 158237499) has the molecular formula C136H78N18OS and a molecular weight of 2012.31 g/mol. Its IUPAC name is 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID158237499
Molecular FormulaC136H78N18OS
Molecular Weight2012.31 g/mol
Exact Mass2010.63
IUPAC Name4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccccc5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7oc8ccccc8c7c65)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc4c3n2)cc1.c1ccc2c(-c3ncc4c5ccccc5c5cnc(-c6cccc7ccccc67)nc5c4n3)cccc2c1
InChIInChI=1S/C38H21N5O.C38H21N5S.C34H20N4.C26H16N4/c2*1-2-10-22(11-3-1)37-39-20-28-23-12-4-5-13-24(23)29-21-40-38(42-35(29)34(28)41-37)43-30-16-8-6-14-25(30)26-18-19-32-33(36(26)43)27-15-7-9-17-31(27)44-32;1-3-13-23-21(9-1)11-7-17-27(23)33-35-19-29-25-15-5-6-16-26(25)30-20-36-34(38-32(30)31(29)37-33)28-18-8-12-22-10-2-4-14-24(22)28;1-3-9-17(10-4-1)25-27-15-21-19-13-7-8-14-20(19)22-16-28-26(18-11-5-2-6-12-18)30-24(22)23(21)29-25/h2*1-21H;1-20H;1-16H
InChIKeyGFDKLLALDQIWFK-UHFFFAOYSA-N
XLogP33.67
TPSA229.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002012.31
LogP ≤ 533.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
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12-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 118888305
5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole
CID 139484020
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158544
12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
CID 138569003
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 129141729
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 176837422
2-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole;12-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163482957
12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115
12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224986
5-[1-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 164714559

Frequently Asked Questions

What is the IUPAC name of 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole (CID 158237499) is 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2ncc3c4ccccc4c4cnc(-c5ccccc5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7oc8ccccc8c7c65)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc4c3n2)cc1.c1ccc2c(-c3ncc4c5ccccc5c5cnc(-c6cccc7ccccc67)nc5c4n3)cccc2c1.
What is the InChIKey of 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is GFDKLLALDQIWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N5O.C38H21N5S.C34H20N4.C26H16N4/c2*1-2-10-22(11-3-1)37-39-20-28-23-12-4-5-13-24(23)29-21-40-38(42-35(29)34(28)41-37)43-30-16-8-6-14-25(30)26-18-19-32-33(36(26)43)27-15-7-9-17-31(27)44-32;1-3-13-23-21(9-1)11-7-17-27(23)33-35-19-29-25-15-5-6-16-26(25)30-20-36-34(38-32(30)31(29)37-33)28-18-8-12-22-10-2-4-14-24(22)28;1-3-9-17(10-4-1)25-27-15-21-19-13-7-8-14-20(19)22-16-28-26(18-11-5-2-6-12-18)30-24(22)23(21)29-25/h2*1-21H;1-20H;1-16H.
What are the key properties of 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?
4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 2012.31 g/mol, XLogP of 33.67, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dinaphthalen-1-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-diphenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 158237499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).