10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole

C45H31N — CID 171466915

IUPAC10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole
SMILESCC1(C)c2ccccc2-c2c1c1c(-c3ccc4ccc5cccc6ccc3c4c56)cccc1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H31N/c1-45(2)38-16-7-6-14-37(38)44-43(45)42-35(34-26-22-32-19-18-30-12-8-13-31-23-27-36(34)41(32)40(30)31)15-9-17-39(42)46(44)33-24-20-29(21-25-33)28-10-4-3-5-11-28/h3-27H,1-2H3
InChIKeyAXUSQJIUNRUDRO-UHFFFAOYSA-N
MW585.75 g/mol
LogP12.17
Rot. Bonds3

About 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole

10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole (PubChem CID 171466915) has the molecular formula C45H31N and a molecular weight of 585.75 g/mol. Its IUPAC name is 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole.

Molecular Properties

Compound Name10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole
PubChem CID171466915
Molecular FormulaC45H31N
Molecular Weight585.75 g/mol
Exact Mass585.25
IUPAC Name10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole
SMILESCC1(C)c2ccccc2-c2c1c1c(-c3ccc4ccc5cccc6ccc3c4c56)cccc1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H31N/c1-45(2)38-16-7-6-14-37(38)44-43(45)42-35(34-26-22-32-19-18-30-12-8-13-31-23-27-36(34)41(32)40(30)31)15-9-17-39(42)46(44)33-24-20-29(21-25-33)28-10-4-3-5-11-28/h3-27H,1-2H3
InChIKeyAXUSQJIUNRUDRO-UHFFFAOYSA-N
XLogP12.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole 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

10,10-dimethyl-5-(4-methylphenyl)indeno[1,2-b]indole
CID 144549130
9-[4-[6-(2-methyl-5-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),3(8),4,6,9,11-hexaenyl)pyren-1-yl]phenyl]carbazole
CID 143424120
N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90148448
5-dibenzofuran-3-yl-10,10-dimethyl-6-pyren-1-ylindeno[1,2-b]indole
CID 171467024
4,5-bis(9,9-dimethylfluoren-3-yl)-9-(4-phenylphenyl)carbazole
CID 139496590
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
8-(4-carbazol-9-ylphenyl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121274991
9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635504
9,14-bis(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(9,9-dimethylfluoren-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162005580
9,9-dimethyl-N-[4-(1-phenylbenzo[c]carbazol-7-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 177101254
10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene
CID 155429749
24,24-dimethyl-3-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593238

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole?
The IUPAC name of 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole (CID 171466915) is 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole.
What is the SMILES notation for 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole?
The canonical SMILES for 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole is CC1(C)c2ccccc2-c2c1c1c(-c3ccc4ccc5cccc6ccc3c4c56)cccc1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole?
The InChIKey is AXUSQJIUNRUDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N/c1-45(2)38-16-7-6-14-37(38)44-43(45)42-35(34-26-22-32-19-18-30-12-8-13-31-23-27-36(34)41(32)40(30)31)15-9-17-39(42)46(44)33-24-20-29(21-25-33)28-10-4-3-5-11-28/h3-27H,1-2H3.
What are the key properties of 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole?
10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole has a molecular weight of 585.75 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5-(4-phenylphenyl)-9-pyren-1-ylindeno[1,2-b]indole is sourced from PubChem (CID 171466915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).