3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

C42H24N4 — CID 129297158

IUPAC3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
SMILESc1ccc(N2c3ccccc3-c3nc(-n4c5ccccc5c5cc6c7c(cccc7c54)-c4ccccc4-6)nc4cccc2c34)cc1
InChIInChI=1S/C42H24N4/c1-2-12-25(13-3-1)45-36-22-9-7-17-30(36)40-39-34(20-11-23-37(39)45)43-42(44-40)46-35-21-8-6-16-28(35)33-24-32-27-15-5-4-14-26(27)29-18-10-19-31(38(29)32)41(33)46/h1-24H
InChIKeyOVBFRXFZKXMPBN-UHFFFAOYSA-N
MW584.68 g/mol
LogP10.98
Rot. Bonds2

About 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (PubChem CID 129297158) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.

Molecular Properties

Compound Name3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
PubChem CID129297158
Molecular FormulaC42H24N4
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
SMILESc1ccc(N2c3ccccc3-c3nc(-n4c5ccccc5c5cc6c7c(cccc7c54)-c4ccccc4-6)nc4cccc2c34)cc1
InChIInChI=1S/C42H24N4/c1-2-12-25(13-3-1)45-36-22-9-7-17-30(36)40-39-34(20-11-23-37(39)45)43-42(44-40)46-35-21-8-6-16-28(35)33-24-32-27-15-5-4-14-26(27)29-18-10-19-31(38(29)32)41(33)46/h1-24H
InChIKeyOVBFRXFZKXMPBN-UHFFFAOYSA-N
XLogP10.98
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene with MolForge

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Related Compounds

15-benzo[a]carbazol-11-yl-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297165
3-naphthalen-2-yl-24-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 149094505
15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 126695269
2-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163876771
7,7-dimethyl-2-[5-(9-phenylcarbazol-2-yl)benzo[a]carbazol-11-yl]benzo[e]perimidine
CID 147745143
3-(4-phenylquinazolin-2-yl)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118301095
2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole
CID 130325936
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301005
8-[4-(9-phenylcarbazol-4-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214108
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene
CID 118216134
4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile
CID 121329293
4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 159434726

Frequently Asked Questions

What is the IUPAC name of 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The IUPAC name of 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (CID 129297158) is 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.
What is the SMILES notation for 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The canonical SMILES for 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is c1ccc(N2c3ccccc3-c3nc(-n4c5ccccc5c5cc6c7c(cccc7c54)-c4ccccc4-6)nc4cccc2c34)cc1.
What is the InChIKey of 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The InChIKey is OVBFRXFZKXMPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c1-2-12-25(13-3-1)45-36-22-9-7-17-30(36)40-39-34(20-11-23-37(39)45)43-42(44-40)46-35-21-8-6-16-28(35)33-24-32-27-15-5-4-14-26(27)29-18-10-19-31(38(29)32)41(33)46/h1-24H.
What are the key properties of 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene has a molecular weight of 584.68 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is sourced from PubChem (CID 129297158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).