3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline

C54H41N — CID 89024051

IUPAC3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(C4=CC=C5C=C(C6=CC=CCC6)N=CC5C4)cc13)c1ccccc21
InChIInChI=1S/C54H41N/c1-54(2)48-24-14-13-23-45(48)53-41-20-10-9-19-40(41)47(32-49(53)54)52-43-22-12-11-21-42(43)51(35-17-7-4-8-18-35)44-28-27-37(30-46(44)52)36-25-26-38-31-50(55-33-39(38)29-36)34-15-5-3-6-16-34/h3-5,7-15,17-28,30-33,39H,6,16,29H2,1-2H3
InChIKeyKXUXPPJOQLHILK-UHFFFAOYSA-N
MW703.93 g/mol
LogP14.36
Rot. Bonds4

About 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline

3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline (PubChem CID 89024051) has the molecular formula C54H41N and a molecular weight of 703.93 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline
PubChem CID89024051
Molecular FormulaC54H41N
Molecular Weight703.93 g/mol
Exact Mass703.32
IUPAC Name3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(C4=CC=C5C=C(C6=CC=CCC6)N=CC5C4)cc13)c1ccccc21
InChIInChI=1S/C54H41N/c1-54(2)48-24-14-13-23-45(48)53-41-20-10-9-19-40(41)47(32-49(53)54)52-43-22-12-11-21-42(43)51(35-17-7-4-8-18-35)44-28-27-37(30-46(44)52)36-25-26-38-31-50(55-33-39(38)29-36)34-15-5-3-6-16-34/h3-5,7-15,17-28,30-33,39H,6,16,29H2,1-2H3
InChIKeyKXUXPPJOQLHILK-UHFFFAOYSA-N
XLogP14.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline (CID 89024051) is 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline is CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(C4=CC=C5C=C(C6=CC=CCC6)N=CC5C4)cc13)c1ccccc21.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline?
The InChIKey is KXUXPPJOQLHILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N/c1-54(2)48-24-14-13-23-45(48)53-41-20-10-9-19-40(41)47(32-49(53)54)52-43-22-12-11-21-42(43)51(35-17-7-4-8-18-35)44-28-27-37(30-46(44)52)36-25-26-38-31-50(55-33-39(38)29-36)34-15-5-3-6-16-34/h3-5,7-15,17-28,30-33,39H,6,16,29H2,1-2H3.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline?
3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline has a molecular weight of 703.93 g/mol, XLogP of 14.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-7-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-8,8a-dihydroisoquinoline is sourced from PubChem (CID 89024051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).