6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene

C88H68N2 — CID 159570376

About 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene

6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene (PubChem CID 159570376) has the molecular formula C88H68N2 and a molecular weight of 1153.53 g/mol. Its IUPAC name is 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene.

Molecular Properties

• Compound Name: 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene
• PubChem CID: 159570376
• Molecular Formula: C88H68N2
• Molecular Weight: 1153.53 g/mol
• Exact Mass: 1152.54
• IUPAC Name: 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene
• SMILES: CC(C)c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C(C)C)cc4)cc3c3ccccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C48H42N2.C40H26/c1-33(2)35-23-27-39(28-24-35)49(37-15-7-5-8-16-37)47-31-45-42-20-12-14-22-44(42)48(32-46(45)41-19-11-13-21-43(41)47)50(38-17-9-6-10-18-38)40-29-25-36(26-30-40)34(3)4;1-2-12-31-26-32(25-20-27(31)10-1)40-37-17-7-5-15-35(37)39(36-16-6-8-18-38(36)40)30-23-21-29(22-24-30)34-19-9-13-28-11-3-4-14-33(28)34/h5-34H,1-4H3;1-26H
• InChIKey: MHSUFFLJPKWKDT-UHFFFAOYSA-N
• XLogP: 25.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.53
LogP ≤ 5	25.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene?

The IUPAC name of 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene (CID 159570376) is 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene.

What is the SMILES notation for 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene?

The canonical SMILES for 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene is CC(C)c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C(C)C)cc4)cc3c3ccccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc34)ccc2c1.

What is the InChIKey of 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene?

The InChIKey is MHSUFFLJPKWKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2.C40H26/c1-33(2)35-23-27-39(28-24-35)49(37-15-7-5-8-16-37)47-31-45-42-20-12-14-22-44(42)48(32-46(45)41-19-11-13-21-43(41)47)50(38-17-9-6-10-18-38)40-29-25-36(26-30-40)34(3)4;1-2-12-31-26-32(25-20-27(31)10-1)40-37-17-7-5-15-35(37)39(36-16-6-8-18-38(36)40)30-23-21-29(22-24-30)34-19-9-13-28-11-3-4-14-33(28)34/h5-34H,1-4H3;1-26H.

What are the key properties of 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene?

6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene has a molecular weight of 1153.53 g/mol, XLogP of 25.63, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene is sourced from PubChem (CID 159570376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).