3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C44H30 — CID 140765440

IUPAC3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCc1ccc(-c2cc3c4c(ccc5cc(-c6ccc7ccccc7c6)cc(c54)C3(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C44H30/c1-29-16-18-31(19-17-29)36-25-34-22-23-35-26-37(33-21-20-30-10-8-9-11-32(30)24-33)28-41-43(35)42(34)40(27-36)44(41,38-12-4-2-5-13-38)39-14-6-3-7-15-39/h2-28H,1H3
InChIKeyODSYDDQYGNWOEZ-UHFFFAOYSA-N
MW558.72 g/mol
LogP11.48
Rot. Bonds4

About 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 140765440) has the molecular formula C44H30 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID140765440
Molecular FormulaC44H30
Molecular Weight558.72 g/mol
Exact Mass558.23
IUPAC Name3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCc1ccc(-c2cc3c4c(ccc5cc(-c6ccc7ccccc7c6)cc(c54)C3(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C44H30/c1-29-16-18-31(19-17-29)36-25-34-22-23-35-26-37(33-21-20-30-10-8-9-11-32(30)24-33)28-41-43(35)42(34)40(27-36)44(41,38-12-4-2-5-13-38)39-14-6-3-7-15-39/h2-28H,1H3
InChIKeyODSYDDQYGNWOEZ-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(4-methylphenyl)phenyl]-2,7-dinaphthalen-2-yl-9-phenylfluorene
CID 58894843
2-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]naphthalene
CID 156673302
3-[4-[10-[4-(3,5-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702614
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702596
9-methyl-5-(4-naphthalen-2-ylphenyl)-7,7-diphenylbenzo[c]fluorene
CID 59755354
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
N-[4-(4-methylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 145442294
2-(4-methylphenyl)-7-phenylnaphthalene
CID 155763940
5-[4-[4-(6-methylnaphthalen-2-yl)-9-(4-methylphenyl)fluoren-9-yl]phenyl]-9,9-bis(4-methylphenyl)-2-naphthalen-2-ylfluorene
CID 123832328
2-[3-(3-naphthalen-2-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591120
6-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-N-(4-methylphenyl)-N-naphthalen-2-ylnaphthalen-2-amine
CID 121419333

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 140765440) is 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is Cc1ccc(-c2cc3c4c(ccc5cc(-c6ccc7ccccc7c6)cc(c54)C3(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is ODSYDDQYGNWOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30/c1-29-16-18-31(19-17-29)36-25-34-22-23-35-26-37(33-21-20-30-10-8-9-11-32(30)24-33)28-41-43(35)42(34)40(27-36)44(41,38-12-4-2-5-13-38)39-14-6-3-7-15-39/h2-28H,1H3.
What are the key properties of 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 558.72 g/mol, XLogP of 11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-10-naphthalen-2-yl-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 140765440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).