9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole

C50H38N2 — CID 142867894

IUPAC9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(-c4c5ccccc5c(C5=CCC(n6c7c(c8ccccc86)CCC=C7)C=C5)c5ccccc45)cc3)C2C=C1
InChIInChI=1S/C50H38N2/c1-2-18-42-41(17-1)49(33-25-29-35(30-26-33)51-45-21-9-5-13-37(45)38-14-6-10-22-46(38)51)43-19-3-4-20-44(43)50(42)34-27-31-36(32-28-34)52-47-23-11-7-15-39(47)40-16-8-12-24-48(40)52/h1-7,9-15,17-31,36-37,45H,8,16,32H2
InChIKeyOPLKNYRPBMFPGW-UHFFFAOYSA-N
MW666.87 g/mol
LogP12.89
Rot. Bonds4

About 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole

9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole (PubChem CID 142867894) has the molecular formula C50H38N2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
PubChem CID142867894
Molecular FormulaC50H38N2
Molecular Weight666.87 g/mol
Exact Mass666.30
IUPAC Name9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(-c4c5ccccc5c(C5=CCC(n6c7c(c8ccccc86)CCC=C7)C=C5)c5ccccc45)cc3)C2C=C1
InChIInChI=1S/C50H38N2/c1-2-18-42-41(17-1)49(33-25-29-35(30-26-33)51-45-21-9-5-13-37(45)38-14-6-10-22-46(38)51)43-19-3-4-20-44(43)50(42)34-27-31-36(32-28-34)52-47-23-11-7-15-39(47)40-16-8-12-24-48(40)52/h1-7,9-15,17-31,36-37,45H,8,16,32H2
InChIKeyOPLKNYRPBMFPGW-UHFFFAOYSA-N
XLogP12.89
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole
CID 163782469
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile
CID 155299658
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole
CID 144640484
(10Z,12Z)-8-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-8-azatricyclo[7.4.2.02,7]pentadeca-2,4,6,10,12-pentaen-14-yne
CID 167114097
9-[9-[4-[4-[7-(1,2,3,4-tetrahydrocarbazol-9-yl)-1,2,5,6-tetrahydrocarbazol-9-yl]phenyl]phenyl]-1,2,3,4,5,6-hexahydrocarbazol-2-yl]-4a,9a-dihydrocarbazole
CID 166943266
9-[4-[4-[4-(2,3-dihydroindol-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 163674769

Frequently Asked Questions

What is the IUPAC name of 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole?
The IUPAC name of 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole (CID 142867894) is 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole is C1=CC2c3ccccc3N(c3ccc(-c4c5ccccc5c(C5=CCC(n6c7c(c8ccccc86)CCC=C7)C=C5)c5ccccc45)cc3)C2C=C1.
What is the InChIKey of 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole?
The InChIKey is OPLKNYRPBMFPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2/c1-2-18-42-41(17-1)49(33-25-29-35(30-26-33)51-45-21-9-5-13-37(45)38-14-6-10-22-46(38)51)43-19-3-4-20-44(43)50(42)34-27-31-36(32-28-34)52-47-23-11-7-15-39(47)40-16-8-12-24-48(40)52/h1-7,9-15,17-31,36-37,45H,8,16,32H2.
What are the key properties of 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole?
9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole has a molecular weight of 666.87 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole is sourced from PubChem (CID 142867894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).