1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine

C70H57N3S2 — CID 145441862

About 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine

1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 145441862) has the molecular formula C70H57N3S2 and a molecular weight of 1004.38 g/mol. Its IUPAC name is 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 145441862
• Molecular Formula: C70H57N3S2
• Molecular Weight: 1004.38 g/mol
• Exact Mass: 1003.40
• IUPAC Name: 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
• SMILES: C=C/C=C(\C=C/C)N(C(/C=C\C)=C/C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5cc6c(cc5c5ccc7c(c54)Sc4ccccc4S7)-c4ccccc4C6(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C70H57N3S2/c1-7-18-51(10-4)71(52(19-8-2)20-9-3)55-39-41-56(42-40-55)72(53-33-27-48(28-34-53)47-21-12-11-13-22-47)54-35-29-49(30-36-54)50-31-37-57(38-32-50)73-64-46-63-60(58-23-14-15-24-62(58)70(63,5)6)45-61(64)59-43-44-67-69(68(59)73)75-66-26-17-16-25-65(66)74-67/h7-46H,2H2,1,3-6H3/b18-7-,20-9-,51-10+,52-19+
• InChIKey: CVQFBTUDQQBSNY-NMTNHBMVSA-N
• XLogP: 20.44
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.38
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine (CID 145441862) is 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine is C=C/C=C(\C=C/C)N(C(/C=C\C)=C/C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5cc6c(cc5c5ccc7c(c54)Sc4ccccc4S7)-c4ccccc4C6(C)C)cc3)cc2)cc1.

What is the InChIKey of 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is CVQFBTUDQQBSNY-NMTNHBMVSA-N. The full InChI is InChI=1S/C70H57N3S2/c1-7-18-51(10-4)71(52(19-8-2)20-9-3)55-39-41-56(42-40-55)72(53-33-27-48(28-34-53)47-21-12-11-13-22-47)54-35-29-49(30-36-54)50-31-37-57(38-32-50)73-64-46-63-60(58-23-14-15-24-62(58)70(63,5)6)45-61(64)59-43-44-67-69(68(59)73)75-66-26-17-16-25-65(66)74-67/h7-46H,2H2,1,3-6H3/b18-7-,20-9-,51-10+,52-19+.

What are the key properties of 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine?

1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 1004.38 g/mol, XLogP of 20.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 145441862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).