1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene

C102H66 — CID 123446400

About 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene

1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene (PubChem CID 123446400) has the molecular formula C102H66 and a molecular weight of 1291.65 g/mol. Its IUPAC name is 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene.

Molecular Properties

• Compound Name: 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene
• PubChem CID: 123446400
• Molecular Formula: C102H66
• Molecular Weight: 1291.65 g/mol
• Exact Mass: 1290.52
• IUPAC Name: 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene
• SMILES: Cc1c2c(c(C)c(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c1-c1ccc(-c3ccccc3)c(-c3ccccc3)c1)C1=C(c3ccc4ccc5cccc6ccc3c4c56)C(c3ccc4ccccc4c3)=C(c3ccc4ccccc4c3)C1=C2C1=C2C=CC3=C4C(=CC=C(C=C1)C24)CC=C3
• InChI: InChI=1S/C102H66/c1-61-89(79-49-51-81(65-23-7-3-8-24-65)87(59-79)67-27-11-5-12-28-67)90(80-50-52-82(66-25-9-4-10-26-66)88(60-80)68-29-13-6-14-30-68)62(2)92-91(61)99(85-55-47-73-41-39-69-33-19-35-71-45-53-83(85)95(73)93(69)71)102-98(78-44-38-64-22-16-18-32-76(64)58-78)97(77-43-37-63-21-15-17-31-75(63)57-77)100(101(92)102)86-56-48-74-42-40-70-34-20-36-72-46-54-84(86)96(74)94(70)72/h3-32,34-60,95H,33H2,1-2H3
• InChIKey: VUFQWNRPYBMNBW-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1291.65
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene?

The IUPAC name of 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene (CID 123446400) is 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene.

What is the SMILES notation for 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene?

The canonical SMILES for 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene is Cc1c2c(c(C)c(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c1-c1ccc(-c3ccccc3)c(-c3ccccc3)c1)C1=C(c3ccc4ccc5cccc6ccc3c4c56)C(c3ccc4ccccc4c3)=C(c3ccc4ccccc4c3)C1=C2C1=C2C=CC3=C4C(=CC=C(C=C1)C24)CC=C3.

What is the InChIKey of 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene?

The InChIKey is VUFQWNRPYBMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H66/c1-61-89(79-49-51-81(65-23-7-3-8-24-65)87(59-79)67-27-11-5-12-28-67)90(80-50-52-82(66-25-9-4-10-26-66)88(60-80)68-29-13-6-14-30-68)62(2)92-91(61)99(85-55-47-73-41-39-69-33-19-35-71-45-53-83(85)95(73)93(69)71)102-98(78-44-38-64-22-16-18-32-76(64)58-78)97(77-43-37-63-21-15-17-31-75(63)57-77)100(101(92)102)86-56-48-74-42-40-70-34-20-36-72-46-54-84(86)96(74)94(70)72/h3-32,34-60,95H,33H2,1-2H3.

What are the key properties of 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene?

1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene has a molecular weight of 1291.65 g/mol, XLogP of 26.99, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene is sourced from PubChem (CID 123446400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).