9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene

C42H32 — CID 123371385

IUPAC9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3cc4ccccc4c4ccccc34)cc12
InChIInChI=1S/C42H32/c1-42(2,3)41-37-21-11-10-20-35(37)40(34-22-12-15-27-13-4-6-16-30(27)34)36-24-23-29(26-39(36)41)38-25-28-14-5-7-17-31(28)32-18-8-9-19-33(32)38/h4-26H,1-3H3
InChIKeyXNJZCPBPGKWHCQ-UHFFFAOYSA-N
MW536.72 g/mol
LogP12.08
Rot. Bonds2

About 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene

9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene (PubChem CID 123371385) has the molecular formula C42H32 and a molecular weight of 536.72 g/mol. Its IUPAC name is 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene.

Molecular Properties

Compound Name9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene
PubChem CID123371385
Molecular FormulaC42H32
Molecular Weight536.72 g/mol
Exact Mass536.25
IUPAC Name9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3cc4ccccc4c4ccccc34)cc12
InChIInChI=1S/C42H32/c1-42(2,3)41-37-21-11-10-20-35(37)40(34-22-12-15-27-13-4-6-16-30(27)34)36-24-23-29(26-39(36)41)38-25-28-14-5-7-17-31(28)32-18-8-9-19-33(32)38/h4-26H,1-3H3
InChIKeyXNJZCPBPGKWHCQ-UHFFFAOYSA-N
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 512.08
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'}

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Related Compounds

9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 123978082
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylphenyl)anthracene
CID 123351108
9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
CID 123878906
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
9-tert-butyl-10-naphthalen-2-yl-2-(4-naphthalen-1-ylnaphthalen-1-yl)anthracene;9-tert-butyl-10-naphthalen-2-yl-2-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene;9-tert-butyl-10-naphthalen-2-yl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 161108763
8-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)fluoranthene
CID 123404270
2-anthracen-2-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;2-anthracen-9-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;1-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;2-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-2-ylanthracene
CID 161344956
9-tert-butyl-10-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)anthracene
CID 123147035
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
CID 123992521
2,10-dinaphthalen-1-yl-9-(2-phenanthren-9-ylphenyl)anthracene
CID 58322783
18-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 123431893
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58323576

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene?
The IUPAC name of 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene (CID 123371385) is 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene.
What is the SMILES notation for 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene?
The canonical SMILES for 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene is CC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3cc4ccccc4c4ccccc34)cc12.
What is the InChIKey of 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene?
The InChIKey is XNJZCPBPGKWHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32/c1-42(2,3)41-37-21-11-10-20-35(37)40(34-22-12-15-27-13-4-6-16-30(27)34)36-24-23-29(26-39(36)41)38-25-28-14-5-7-17-31(28)32-18-8-9-19-33(32)38/h4-26H,1-3H3.
What are the key properties of 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene?
9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene has a molecular weight of 536.72 g/mol, XLogP of 12.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene is sourced from PubChem (CID 123371385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).