4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

C69H49N3S2 — CID 134175774

About 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 134175774) has the molecular formula C69H49N3S2 and a molecular weight of 984.31 g/mol. Its IUPAC name is 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 134175774
• Molecular Formula: C69H49N3S2
• Molecular Weight: 984.31 g/mol
• Exact Mass: 983.34
• IUPAC Name: 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc(-c6ccc(N(c7ccc(-c8ccccc8)cc7)c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc4)c3cc21)Sc1ccccc1S5
• InChI: InChI=1S/C69H49N3S2/c1-69(2)61-23-13-12-22-57(61)59-44-60-58-42-43-66-68(74-65-25-15-14-24-64(65)73-66)67(58)72(63(60)45-62(59)69)56-36-30-49(31-37-56)48-28-34-53(35-29-48)71(52-32-26-47(27-33-52)46-16-6-3-7-17-46)55-40-38-54(39-41-55)70(50-18-8-4-9-19-50)51-20-10-5-11-21-51/h3-45H,1-2H3
• InChIKey: IJUXSZVBOYUQDD-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.31
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (CID 134175774) is 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is CC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc(-c6ccc(N(c7ccc(-c8ccccc8)cc7)c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)cc4)c3cc21)Sc1ccccc1S5.

What is the InChIKey of 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is IJUXSZVBOYUQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H49N3S2/c1-69(2)61-23-13-12-22-57(61)59-44-60-58-42-43-66-68(74-65-25-15-14-24-64(65)73-66)67(58)72(63(60)45-62(59)69)56-36-30-49(31-37-56)48-28-34-53(35-29-48)71(52-32-26-47(27-33-52)46-16-6-3-7-17-46)55-40-38-54(39-41-55)70(50-18-8-4-9-19-50)51-20-10-5-11-21-51/h3-45H,1-2H3.

What are the key properties of 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 984.31 g/mol, XLogP of 19.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-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]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 134175774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).