5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

C63H49N3O — CID 70645443

About 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 70645443) has the molecular formula C63H49N3O and a molecular weight of 864.11 g/mol. Its IUPAC name is 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
• PubChem CID: 70645443
• Molecular Formula: C63H49N3O
• Molecular Weight: 864.11 g/mol
• Exact Mass: 863.39
• IUPAC Name: 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
• SMILES: COc1ccc(N(c2ccccc2)c2cc(-c3ccc4cc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5C6(C)C)ccc4c3)cc(N(c3ccccc3)c3ccc(C)cc3)c2)cc1
• InChI: InChI=1S/C63H49N3O/c1-42-23-29-51(30-24-42)64(49-15-7-5-8-16-49)53-37-47(38-54(41-53)65(50-17-9-6-10-18-50)52-31-33-55(67-4)34-32-52)45-27-25-44-36-46(28-26-43(44)35-45)48-39-57-56-19-11-13-21-60(56)66-61-22-14-12-20-58(61)63(2,3)59(40-48)62(57)66/h5-41H,1-4H3
• InChIKey: RCYUUPFGHCDXME-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.11
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 70645443) is 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is COc1ccc(N(c2ccccc2)c2cc(-c3ccc4cc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5C6(C)C)ccc4c3)cc(N(c3ccccc3)c3ccc(C)cc3)c2)cc1.

What is the InChIKey of 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The InChIKey is RCYUUPFGHCDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49N3O/c1-42-23-29-51(30-24-42)64(49-15-7-5-8-16-49)53-37-47(38-54(41-53)65(50-17-9-6-10-18-50)52-31-33-55(67-4)34-32-52)45-27-25-44-36-46(28-26-43(44)35-45)48-39-57-56-19-11-13-21-60(56)66-61-22-14-12-20-58(61)63(2,3)59(40-48)62(57)66/h5-41H,1-4H3.

What are the key properties of 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?

5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 864.11 g/mol, XLogP of 17.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)naphthalen-2-yl]-3-N-(4-methoxyphenyl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 70645443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).