7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene

C45H34 — CID 59629648

IUPAC7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
SMILESCc1cc(-c2ccc3cc(-c4ccc5c(ccc6ccccc65)c4)ccc3c2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C45H34/c1-27-21-42(41-20-17-36-26-37(45(2,3)4)25-35-16-18-38(27)44(41)43(35)36)34-14-12-30-22-29(10-11-31(30)24-34)32-15-19-40-33(23-32)13-9-28-7-5-6-8-39(28)40/h5-26H,1-4H3
InChIKeyOVGJYDVTOVWRLL-UHFFFAOYSA-N
MW574.77 g/mol
LogP12.98
Rot. Bonds2

About 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene

7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene (PubChem CID 59629648) has the molecular formula C45H34 and a molecular weight of 574.77 g/mol. Its IUPAC name is 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene.

Molecular Properties

Compound Name7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
PubChem CID59629648
Molecular FormulaC45H34
Molecular Weight574.77 g/mol
Exact Mass574.27
IUPAC Name7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
SMILESCc1cc(-c2ccc3cc(-c4ccc5c(ccc6ccccc65)c4)ccc3c2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C45H34/c1-27-21-42(41-20-17-36-26-37(45(2,3)4)25-35-16-18-38(27)44(41)43(35)36)34-14-12-30-22-29(10-11-31(30)24-34)32-15-19-40-33(23-32)13-9-28-7-5-6-8-39(28)40/h5-26H,1-4H3
InChIKeyOVGJYDVTOVWRLL-UHFFFAOYSA-N
XLogP12.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 512.98
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

7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
7-tert-butyl-1,3-dimethylpyrene
CID 10446723
7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
CID 123159815
7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
CID 59629694
10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 88938174
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene
CID 123596512
2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene
CID 153341592
7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene
CID 162218969
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
7-tert-butyl-1-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;7-tert-butyl-1-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;7-tert-butyl-1-[2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]pyrene;7-tert-butyl-1-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]pyrene;4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyrene;1-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;molecular hydrogen
CID 159599875
2-naphthalen-2-ylphenanthrene
CID 90738367

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene?
The IUPAC name of 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene (CID 59629648) is 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene.
What is the SMILES notation for 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene?
The canonical SMILES for 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene is Cc1cc(-c2ccc3cc(-c4ccc5c(ccc6ccccc65)c4)ccc3c2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene?
The InChIKey is OVGJYDVTOVWRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34/c1-27-21-42(41-20-17-36-26-37(45(2,3)4)25-35-16-18-38(27)44(41)43(35)36)34-14-12-30-22-29(10-11-31(30)24-34)32-15-19-40-33(23-32)13-9-28-7-5-6-8-39(28)40/h5-26H,1-4H3.
What are the key properties of 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene?
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene has a molecular weight of 574.77 g/mol, XLogP of 12.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene is sourced from PubChem (CID 59629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).