7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene

C45H30 — CID 171045760

IUPAC7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
SMILESCC1(C)c2ccccc2-c2cccc3c(-c4cccc5c(-c6ccc7ccc8cccc9ccc6c7c89)cccc45)ccc1c23
InChIInChI=1S/C45H30/c1-45(2)40-18-4-3-11-36(40)38-17-8-16-37-35(25-26-41(45)44(37)38)33-15-7-12-30-31(33)13-6-14-32(30)34-23-21-29-20-19-27-9-5-10-28-22-24-39(34)43(29)42(27)28/h3-26H,1-2H3
InChIKeyKMVNUXBVYLWXEK-UHFFFAOYSA-N
MW570.74 g/mol
LogP12.53
Rot. Bonds2

About 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene

7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene (PubChem CID 171045760) has the molecular formula C45H30 and a molecular weight of 570.74 g/mol. Its IUPAC name is 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene.

Molecular Properties

Compound Name7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
PubChem CID171045760
Molecular FormulaC45H30
Molecular Weight570.74 g/mol
Exact Mass570.23
IUPAC Name7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
SMILESCC1(C)c2ccccc2-c2cccc3c(-c4cccc5c(-c6ccc7ccc8cccc9ccc6c7c89)cccc45)ccc1c23
InChIInChI=1S/C45H30/c1-45(2)40-18-4-3-11-36(40)38-17-8-16-37-35(25-26-41(45)44(37)38)33-15-7-12-30-31(33)13-6-14-32(30)34-23-21-29-20-19-27-9-5-10-28-22-24-39(34)43(29)42(27)28/h3-26H,1-2H3
InChIKeyKMVNUXBVYLWXEK-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-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045236
7,7-dimethyl-10-(5-pyren-1-ylnaphthalen-2-yl)benzo[a]phenalene
CID 171046268
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
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
10-(9,9-dimethylfluoren-2-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939858
19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene
CID 171742619
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine
CID 59845146
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
The IUPAC name of 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene (CID 171045760) is 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene.
What is the SMILES notation for 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
The canonical SMILES for 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene is CC1(C)c2ccccc2-c2cccc3c(-c4cccc5c(-c6ccc7ccc8cccc9ccc6c7c89)cccc45)ccc1c23.
What is the InChIKey of 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
The InChIKey is KMVNUXBVYLWXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30/c1-45(2)40-18-4-3-11-36(40)38-17-8-16-37-35(25-26-41(45)44(37)38)33-15-7-12-30-31(33)13-6-14-32(30)34-23-21-29-20-19-27-9-5-10-28-22-24-39(34)43(29)42(27)28/h3-26H,1-2H3.
What are the key properties of 7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene?
7,7-dimethyl-4-(5-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-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene is sourced from PubChem (CID 171045760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).