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-propan-2-ylchrysene-6,12-diamine

C61H60N2 — CID 59793169

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-propan-2-ylchrysene-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-propan-2-ylchrysene-6,12-diamine (PubChem CID 59793169) has the molecular formula C61H60N2 and a molecular weight of 821.16 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-propan-2-ylchrysene-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-propan-2-ylchrysene-6,12-diamine
• PubChem CID: 59793169
• Molecular Formula: C61H60N2
• Molecular Weight: 821.16 g/mol
• Exact Mass: 820.48
• 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-propan-2-ylchrysene-6,12-diamine
• SMILES: CC(C)c1ccc2c(c1)c(N(c1ccc3c(c1)CCC3)c1ccc3c(c1)CCC3(C)C)cc1c3ccccc3c(N(c3ccc4c(c3)CCC4)c3ccc4c(c3)CCC4(C)C)cc21
• InChI: InChI=1S/C61H60N2/c1-38(2)41-19-24-51-54-36-58(62(46-20-17-39-11-9-13-42(39)31-46)48-22-25-56-44(33-48)27-29-60(56,3)4)52-16-8-7-15-50(52)53(54)37-59(55(51)35-41)63(47-21-18-40-12-10-14-43(40)32-47)49-23-26-57-45(34-49)28-30-61(57,5)6/h7-8,15-26,31-38H,9-14,27-30H2,1-6H3
• InChIKey: NXSSPMOUZFEYOL-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.16
LogP ≤ 5	16.63
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-propan-2-ylchrysene-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-propan-2-ylchrysene-6,12-diamine (CID 59793169) 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-propan-2-ylchrysene-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-propan-2-ylchrysene-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-propan-2-ylchrysene-6,12-diamine is CC(C)c1ccc2c(c1)c(N(c1ccc3c(c1)CCC3)c1ccc3c(c1)CCC3(C)C)cc1c3ccccc3c(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-propan-2-ylchrysene-6,12-diamine?

The InChIKey is NXSSPMOUZFEYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60N2/c1-38(2)41-19-24-51-54-36-58(62(46-20-17-39-11-9-13-42(39)31-46)48-22-25-56-44(33-48)27-29-60(56,3)4)52-16-8-7-15-50(52)53(54)37-59(55(51)35-41)63(47-21-18-40-12-10-14-43(40)32-47)49-23-26-57-45(34-49)28-30-61(57,5)6/h7-8,15-26,31-38H,9-14,27-30H2,1-6H3.

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-propan-2-ylchrysene-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-propan-2-ylchrysene-6,12-diamine has a molecular weight of 821.16 g/mol, XLogP of 16.63, 7 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-propan-2-ylchrysene-6,12-diamine is sourced from PubChem (CID 59793169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).