4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C44H26N4 — CID 139484185

IUPAC4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc(-c2cnc3c(n2)c2ccccc2c2nc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ccccc4-5)cnc23)cc1
InChIInChI=1S/C44H26N4/c1-2-12-27(13-3-1)39-25-45-43-41(47-39)36-20-10-11-21-37(36)42-44(43)46-26-40(48-42)28-22-23-35-33-18-7-6-16-31(33)29-14-4-5-15-30(29)32-17-8-9-19-34(32)38(35)24-28/h1-26H/b31-29-,32-30-,35-33-,38-34-
InChIKeyOFURPUZRVKISGX-RGBGLAMTSA-N
MW610.72 g/mol
LogP11.04
Rot. Bonds2

About 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 139484185) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
PubChem CID139484185
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc(-c2cnc3c(n2)c2ccccc2c2nc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ccccc4-5)cnc23)cc1
InChIInChI=1S/C44H26N4/c1-2-12-27(13-3-1)39-25-45-43-41(47-39)36-20-10-11-21-37(36)42-44(43)46-26-40(48-42)28-22-23-35-33-18-7-6-16-31(33)29-14-4-5-15-30(29)32-17-8-9-19-34(32)38(35)24-28/h1-26H/b31-29-,32-30-,35-33-,38-34-
InChIKeyOFURPUZRVKISGX-RGBGLAMTSA-N
XLogP11.04
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene with MolForge

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Related Compounds

3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[4-(4-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;2-phenyl-3-[4-[4-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 159278418
3-[4-[2-(2,8-diphenyldibenzofuran-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425374
3-[3-[2,8-bis(3,5-diphenylphenyl)-6-phenyldibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[2,6,8-tris(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 157149912
3-(4-phenanthren-9-ylphenyl)phenanthro[9,10-b]pyrazine
CID 86679313
3-[3-[2,8-bis(2-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425272
3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425351
3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118227579
3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410192
3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 163903392
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
3-[3-[5-(4-dibenzofuran-2-ylnaphthalen-1-yl)naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063529
4-phenanthro[9,10-b]pyrazin-3-yl-N,N-diphenylaniline
CID 58224554

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The IUPAC name of 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 139484185) is 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.
What is the SMILES notation for 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The canonical SMILES for 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc(-c2cnc3c(n2)c2ccccc2c2nc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ccccc4-5)cnc23)cc1.
What is the InChIKey of 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The InChIKey is OFURPUZRVKISGX-RGBGLAMTSA-N. The full InChI is InChI=1S/C44H26N4/c1-2-12-27(13-3-1)39-25-45-43-41(47-39)36-20-10-11-21-37(36)42-44(43)46-26-40(48-42)28-22-23-35-33-18-7-6-16-31(33)29-14-4-5-15-30(29)32-17-8-9-19-34(32)38(35)24-28/h1-26H/b31-29-,32-30-,35-33-,38-34-.
What are the key properties of 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 610.72 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 139484185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).