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

C181H114N18 — CID 162227759

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;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

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 (PubChem CID 162227759) has the molecular formula C181H114N18 and a molecular weight of 2541.03 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162227759
• Molecular Formula: C181H114N18
• Molecular Weight: 2541.03 g/mol
• Exact Mass: 2538.95
• IUPAC Name: 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
• SMILES: C(=C/c1cccc(-c2c3ccc(N(c4ccccc4)c4ccccc4)cc3c(-c3cccc(/C=C/c4ccccc4)c3)c3ccc(N(c4ccccc4)c4ccccc4)cc23)c1)\c1ccccc1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)nc3ccccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C66H48N2.C53H34N2.C44H32N2.C18N12/c1-7-21-49(22-8-1)37-39-51-25-19-27-53(45-51)65-61-43-41-60(68(57-33-15-5-16-34-57)58-35-17-6-18-36-58)48-64(61)66(54-28-20-26-52(46-54)40-38-50-23-9-2-10-24-50)62-44-42-59(47-63(62)65)67(55-29-11-3-12-30-55)56-31-13-4-14-32-56;1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42;1-3-17-37(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;1-23-17-18(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/h1-48H;1-34H;1-32H;/b39-37+,40-38+
• InChIKey: ZUZGVPXEEJRCPT-WFQXTUNASA-N
• XLogP: 47.62
• TPSA: 212.00 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2541.03
LogP ≤ 5	47.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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;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?

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;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) 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;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.

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;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?

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;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 is C(=C/c1cccc(-c2c3ccc(N(c4ccccc4)c4ccccc4)cc3c(-c3cccc(/C=C/c4ccccc4)c3)c3ccc(N(c4ccccc4)c4ccccc4)cc23)c1)\c1ccccc1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)nc3ccccc32)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;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?

The InChIKey is ZUZGVPXEEJRCPT-WFQXTUNASA-N. The full InChI is InChI=1S/C66H48N2.C53H34N2.C44H32N2.C18N12/c1-7-21-49(22-8-1)37-39-51-25-19-27-53(45-51)65-61-43-41-60(68(57-33-15-5-16-34-57)58-35-17-6-18-36-58)48-64(61)66(54-28-20-26-52(46-54)40-38-50-23-9-2-10-24-50)62-44-42-59(47-63(62)65)67(55-29-11-3-12-30-55)56-31-13-4-14-32-56;1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42;1-3-17-37(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;1-23-17-18(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/h1-48H;1-34H;1-32H;/b39-37+,40-38+;;;.

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;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?

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 has a molecular weight of 2541.03 g/mol, XLogP of 47.62, 24 rotatable bonds, 0 hydrogen bond donors, and 16 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;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 is sourced from PubChem (CID 162227759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).