2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

About 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (PubChem CID 130195281) has the molecular formula C48H42N2O2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

Molecular Properties

Compound Name	2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
PubChem CID	130195281
Molecular Formula	C48H42N2O2
Molecular Weight	678.88 g/mol
Exact Mass	678.32
IUPAC Name	2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
SMILES	COc1ccc(N(c2ccccc2)c2cc(C)c3ccc4c(N(c5ccccc5)c5ccc(OC)cc5)cc5c6c(cc2c3c46)C(C)(C)CC5)cc1
InChI	InChI=1S/C48H42N2O2/c1-31-28-43(49(33-12-8-6-9-13-33)35-16-20-37(51-4)21-17-35)41-30-42-45-32(26-27-48(42,2)3)29-44(40-25-24-39(31)46(41)47(40)45)50(34-14-10-7-11-15-34)36-18-22-38(52-5)23-19-36/h6-25,28-30H,26-27H2,1-5H3
InChIKey	OFBKDIWANNBMBY-UHFFFAOYSA-N
XLogP	13.07
TPSA	24.94 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The IUPAC name of 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (CID 130195281) is 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

What is the SMILES notation for 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The canonical SMILES for 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is COc1ccc(N(c2ccccc2)c2cc(C)c3ccc4c(N(c5ccccc5)c5ccc(OC)cc5)cc5c6c(cc2c3c46)C(C)(C)CC5)cc1.

What is the InChIKey of 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The InChIKey is OFBKDIWANNBMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2O2/c1-31-28-43(49(33-12-8-6-9-13-33)35-16-20-37(51-4)21-17-35)41-30-42-45-32(26-27-48(42,2)3)29-44(40-25-24-39(31)46(41)47(40)45)50(34-14-10-7-11-15-34)36-18-22-38(52-5)23-19-36/h6-25,28-30H,26-27H2,1-5H3.

What are the key properties of 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine has a molecular weight of 678.88 g/mol, XLogP of 13.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-bis(4-methoxyphenyl)-4,14,14-trimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is sourced from PubChem (CID 130195281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).