6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine

C60H58N2 — CID 89224693

About 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine

6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine (PubChem CID 89224693) has the molecular formula C60H58N2 and a molecular weight of 807.14 g/mol. Its IUPAC name is 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine
• PubChem CID: 89224693
• Molecular Formula: C60H58N2
• Molecular Weight: 807.14 g/mol
• Exact Mass: 806.46
• IUPAC Name: 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine
• SMILES: Cc1ccc2c(c1)c(N(c1ccc3c(c1)CCC3)c1ccc3c(c1)CCC3(C)C)cc1c3cc(C)ccc3c(N(c3ccc4c(c3)CCC4)c3ccc4c(c3)CCC4(C)C)cc21
• InChI: InChI=1S/C60H58N2/c1-37-14-22-50-51(29-37)53-36-58(62(46-18-16-40-10-8-12-42(40)32-46)48-20-24-56-44(34-48)26-28-60(56,5)6)54-30-38(2)13-21-49(54)52(53)35-57(50)61(45-17-15-39-9-7-11-41(39)31-45)47-19-23-55-43(33-47)25-27-59(55,3)4/h13-24,29-36H,7-12,25-28H2,1-6H3
• InChIKey: WLWVTZXCZWKJEX-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.14
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine (CID 89224693) is 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine is Cc1ccc2c(c1)c(N(c1ccc3c(c1)CCC3)c1ccc3c(c1)CCC3(C)C)cc1c3cc(C)ccc3c(N(c3ccc4c(c3)CCC4)c3ccc4c(c3)CCC4(C)C)cc21.

What is the InChIKey of 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine?

The InChIKey is WLWVTZXCZWKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N2/c1-37-14-22-50-51(29-37)53-36-58(62(46-18-16-40-10-8-12-42(40)32-46)48-20-24-56-44(34-48)26-28-60(56,5)6)54-30-38(2)13-21-49(54)52(53)35-57(50)61(45-17-15-39-9-7-11-41(39)31-45)47-19-23-55-43(33-47)25-27-59(55,3)4/h13-24,29-36H,7-12,25-28H2,1-6H3.

What are the key properties of 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine?

6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine has a molecular weight of 807.14 g/mol, XLogP of 16.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(2,3-dihydro-1H-inden-5-yl)-6-N,12-N-bis(1,1-dimethyl-2,3-dihydroinden-5-yl)-2,9-dimethylchrysene-6,12-diamine is sourced from PubChem (CID 89224693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).