1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine

C70H55N3S2 — CID 145441937

About 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine

1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 145441937) has the molecular formula C70H55N3S2 and a molecular weight of 1002.37 g/mol. Its IUPAC name is 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 145441937
• Molecular Formula: C70H55N3S2
• Molecular Weight: 1002.37 g/mol
• Exact Mass: 1001.38
• IUPAC Name: 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
• SMILES: C/C=C(\C=C/CC)N(c1ccccc1)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5cc6c(cc5c5cc7c(cc54)C(C)(C)c4ccccc4-7)Sc4ccccc4S6)cc3)cc2)cc1
• InChI: InChI=1S/C70H55N3S2/c1-5-7-20-51(6-2)71(52-21-12-9-13-22-52)55-39-41-56(42-40-55)72(53-33-27-48(28-34-53)47-18-10-8-11-19-47)54-35-29-49(30-36-54)50-31-37-57(38-32-50)73-64-45-63-59(58-23-14-15-24-62(58)70(63,3)4)43-60(64)61-44-68-69(46-65(61)73)75-67-26-17-16-25-66(67)74-68/h6-46H,5H2,1-4H3/b20-7-,51-6+
• InChIKey: KCLIMZAHGZNKQF-VVHZUJBVSA-N
• XLogP: 20.52
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.37
LogP ≤ 5	20.52
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-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine (CID 145441937) is 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine is C/C=C(\C=C/CC)N(c1ccccc1)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5cc6c(cc5c5cc7c(cc54)C(C)(C)c4ccccc4-7)Sc4ccccc4S6)cc3)cc2)cc1.

What is the InChIKey of 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is KCLIMZAHGZNKQF-VVHZUJBVSA-N. The full InChI is InChI=1S/C70H55N3S2/c1-5-7-20-51(6-2)71(52-21-12-9-13-22-52)55-39-41-56(42-40-55)72(53-33-27-48(28-34-53)47-18-10-8-11-19-47)54-35-29-49(30-36-54)50-31-37-57(38-32-50)73-64-45-63-59(58-23-14-15-24-62(58)70(63,3)4)43-60(64)61-44-68-69(46-65(61)73)75-67-26-17-16-25-66(67)74-68/h6-46H,5H2,1-4H3/b20-7-,51-6+.

What are the key properties of 1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 1002.37 g/mol, XLogP of 20.52, 11 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-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 145441937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).