7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene

C45H30 — CID 171045236

IUPAC7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
SMILESCC1(C)c2ccc(-c3cccc4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c34)cc2-c2cccc3cccc1c23
InChIInChI=1S/C45H30/c1-45(2)39-25-22-32(26-38(39)36-16-6-12-28-13-7-17-40(45)43(28)36)33-14-4-10-27-11-5-15-35(42(27)33)34-23-20-31-19-18-29-8-3-9-30-21-24-37(34)44(31)41(29)30/h3-26H,1-2H3
InChIKeyRDHPOHKTDAZZIZ-UHFFFAOYSA-N
MW570.74 g/mol
LogP12.53
Rot. Bonds2

About 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene

7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene (PubChem CID 171045236) has the molecular formula C45H30 and a molecular weight of 570.74 g/mol. Its IUPAC name is 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene.

Molecular Properties

Compound Name7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
PubChem CID171045236
Molecular FormulaC45H30
Molecular Weight570.74 g/mol
Exact Mass570.23
IUPAC Name7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
SMILESCC1(C)c2ccc(-c3cccc4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c34)cc2-c2cccc3cccc1c23
InChIInChI=1S/C45H30/c1-45(2)39-25-22-32(26-38(39)36-16-6-12-28-13-7-17-40(45)43(28)36)33-14-4-10-27-11-5-15-35(42(27)33)34-23-20-31-19-18-29-8-3-9-30-21-24-37(34)44(31)41(29)30/h3-26H,1-2H3
InChIKeyRDHPOHKTDAZZIZ-UHFFFAOYSA-N
XLogP12.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 512.53
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

7,7-dimethyl-10-(5-pyren-1-ylnaphthalen-2-yl)benzo[a]phenalene
CID 171046268
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
10-(9,9-dimethylfluoren-2-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939858
7,7,12,12-tetramethyl-10-[6-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-10-yl)pyren-1-yl]indeno[1,2-c]fluorene
CID 156675148
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
10-[3-(3-bromophenyl)phenyl]-7,7-dimethylbenzo[a]phenalene
CID 118532981
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
The IUPAC name of 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene (CID 171045236) is 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene.
What is the SMILES notation for 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
The canonical SMILES for 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene is CC1(C)c2ccc(-c3cccc4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c34)cc2-c2cccc3cccc1c23.
What is the InChIKey of 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
The InChIKey is RDHPOHKTDAZZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30/c1-45(2)39-25-22-32(26-38(39)36-16-6-12-28-13-7-17-40(45)43(28)36)33-14-4-10-27-11-5-15-35(42(27)33)34-23-20-31-19-18-29-8-3-9-30-21-24-37(34)44(31)41(29)30/h3-26H,1-2H3.
What are the key properties of 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene has a molecular weight of 570.74 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene is sourced from PubChem (CID 171045236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).