7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

C46H34 — CID 58453918

IUPAC7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3c(ccc4c5ccccc5ccc43)c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C46H34/c1-46(2,3)36-21-23-40-42(28-36)43(34-18-16-29-10-4-6-13-32(29)26-34)41-25-24-38-37-15-9-8-12-31(37)20-22-39(38)45(41)44(40)35-19-17-30-11-5-7-14-33(30)27-35/h4-28H,1-3H3
InChIKeySLKCRVLUMGNLFK-UHFFFAOYSA-N
MW586.78 g/mol
LogP13.24
Rot. Bonds2

About 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (PubChem CID 58453918) has the molecular formula C46H34 and a molecular weight of 586.78 g/mol. Its IUPAC name is 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
PubChem CID58453918
Molecular FormulaC46H34
Molecular Weight586.78 g/mol
Exact Mass586.27
IUPAC Name7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3c(ccc4c5ccccc5ccc43)c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C46H34/c1-46(2,3)36-21-23-40-42(28-36)43(34-18-16-29-10-4-6-13-32(29)26-34)41-25-24-38-37-15-9-8-12-31(37)20-22-39(38)45(41)44(40)35-19-17-30-11-5-7-14-33(30)27-35/h4-28H,1-3H3
InChIKeySLKCRVLUMGNLFK-UHFFFAOYSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene;18-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;7-tert-butyl-3,10-dinaphthalen-2-yl-18-phenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15(20),16,18,21-undecaene
CID 157104770
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
CID 58535897
5-benzo[c]phenanthren-5-ylbenzo[c]phenanthrene;5-(10-benzo[c]phenanthren-5-yl-2,6-ditert-butylanthracen-9-yl)benzo[c]phenanthrene;5-(4-benzo[c]phenanthren-5-ylphenyl)benzo[c]phenanthrene
CID 158647799
7-(9,10-diphenylphenanthren-3-yl)-12-naphthalen-2-ylbenzo[a]anthracene
CID 59629514
2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 58965769
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949
12-(4-naphthalen-2-ylphenyl)-7,10-diphenylbenzo[a]anthracene
CID 140792268
7-naphthalen-2-yl-12-[4-(3-naphthalen-2-ylphenyl)phenyl]benzo[a]anthracene
CID 58535903
6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline
CID 58323830
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
2,6-ditert-butyl-9-(4-naphthalen-2-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58830813

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The IUPAC name of 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (CID 58453918) is 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The canonical SMILES for 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3c(ccc4c5ccccc5ccc43)c(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The InChIKey is SLKCRVLUMGNLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34/c1-46(2,3)36-21-23-40-42(28-36)43(34-18-16-29-10-4-6-13-32(29)26-34)41-25-24-38-37-15-9-8-12-31(37)20-22-39(38)45(41)44(40)35-19-17-30-11-5-7-14-33(30)27-35/h4-28H,1-3H3.
What are the key properties of 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene has a molecular weight of 586.78 g/mol, XLogP of 13.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 58453918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).