16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole

C98H56N16 — CID 160955746

IUPAC16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
SMILES[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C36H24N2.C18N12/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11/h1-32H;1-24H;
InChIKeySWJAZBIWIHVUID-UHFFFAOYSA-N
MW1457.64 g/mol
LogP24.25
Rot. Bonds10

About 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole

16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 160955746) has the molecular formula C98H56N16 and a molecular weight of 1457.64 g/mol. Its IUPAC name is 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
PubChem CID160955746
Molecular FormulaC98H56N16
Molecular Weight1457.64 g/mol
Exact Mass1456.49
IUPAC Name16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
SMILES[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C36H24N2.C18N12/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11/h1-32H;1-24H;
InChIKeySWJAZBIWIHVUID-UHFFFAOYSA-N
XLogP24.25
TPSA197.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.64
LogP ≤ 524.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole with MolForge

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Related Compounds

3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
CID 158581163
CID 158554685
CID 158554685
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene
CID 158933461
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
CID 158547769
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
CID 161407286
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;10-(9-phenylcarbazol-3-yl)-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 159041351
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370
N-[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 118402405
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;6-phenyl-N,N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
CID 158177824
CID 160863046
CID 160863046
16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;2-N,2-N,6-N,6-N-tetraphenyl-9,10-bis[3-[(E)-2-phenylethenyl]phenyl]anthracene-2,6-diamine
CID 162227759
N-phenyl-N-[4-[9-(4-triphenylen-2-ylphenyl)carbazol-3-yl]phenyl]naphthalen-1-amine
CID 89492126

Frequently Asked Questions

What is the IUPAC name of 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (CID 160955746) is 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is [C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is SWJAZBIWIHVUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C36H24N2.C18N12/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11/h1-32H;1-24H;.
What are the key properties of 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 1457.64 g/mol, XLogP of 24.25, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 160955746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).