1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene

C59H38 — CID 166019892

IUPAC1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(-c8c([2H])c([2H])c9c([2H])c([2H])c%10c([2H])c([2H])c([2H])c%11c([2H])c([2H])c8c9c%10%11)cc7)ccc5-6)cc4)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C59H38/c1-59(2)53-33-45(35-9-13-37(14-10-35)47-27-21-43-19-17-39-5-3-7-41-23-31-51(47)57(43)55(39)41)25-29-49(53)50-30-26-46(34-54(50)59)36-11-15-38(16-12-36)48-28-22-44-20-18-40-6-4-8-42-24-32-52(48)58(44)56(40)42/h3-34H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D,21D,22D,23D,24D,27D,28D,31D,32D
InChIKeyOSBNNCHCJGYEPT-LIJOOKKASA-N
MW765.06 g/mol
LogP16.46
Rot. Bonds4

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene (PubChem CID 166019892) has the molecular formula C59H38 and a molecular weight of 765.06 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene
PubChem CID166019892
Molecular FormulaC59H38
Molecular Weight765.06 g/mol
Exact Mass764.41
IUPAC Name1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(-c8c([2H])c([2H])c9c([2H])c([2H])c%10c([2H])c([2H])c([2H])c%11c([2H])c([2H])c8c9c%10%11)cc7)ccc5-6)cc4)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C59H38/c1-59(2)53-33-45(35-9-13-37(14-10-35)47-27-21-43-19-17-39-5-3-7-41-23-31-51(47)57(43)55(39)41)25-29-49(53)50-30-26-46(34-54(50)59)36-11-15-38(16-12-36)48-28-22-44-20-18-40-6-4-8-42-24-32-52(48)58(44)56(40)42/h3-34H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D,21D,22D,23D,24D,27D,28D,31D,32D
InChIKeyOSBNNCHCJGYEPT-LIJOOKKASA-N
XLogP16.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene 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

1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene
CID 166019554
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
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
2-[9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluorene
CID 123969680
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene
CID 171045290
6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585061
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 140710800
4-[7-(4-hydroxyphenyl)-9,9-dimethylfluoren-2-yl]phenol
CID 18714128

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene?
The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene (CID 166019892) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene.
What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene?
The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(-c8c([2H])c([2H])c9c([2H])c([2H])c%10c([2H])c([2H])c([2H])c%11c([2H])c([2H])c8c9c%10%11)cc7)ccc5-6)cc4)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene?
The InChIKey is OSBNNCHCJGYEPT-LIJOOKKASA-N. The full InChI is InChI=1S/C59H38/c1-59(2)53-33-45(35-9-13-37(14-10-35)47-27-21-43-19-17-39-5-3-7-41-23-31-51(47)57(43)55(39)41)25-29-49(53)50-30-26-46(34-54(50)59)36-11-15-38(16-12-36)48-28-22-44-20-18-40-6-4-8-42-24-32-52(48)58(44)56(40)42/h3-34H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D,21D,22D,23D,24D,27D,28D,31D,32D.
What are the key properties of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene?
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene has a molecular weight of 765.06 g/mol, XLogP of 16.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene is sourced from PubChem (CID 166019892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).