9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole

C42H33N — CID 137397812

IUPAC9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
SMILESC1=CC2=C(CC1)N(C1=CCC(c3ccccc3)C=C1)C1C=C(c3ccc4c5ccccc5c5ccccc5c4c3)C=CC21
InChIInChI=1S/C42H33N/c1-2-10-28(11-3-1)29-18-22-32(23-19-29)43-41-17-9-8-16-38(41)39-25-21-31(27-42(39)43)30-20-24-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)40(37)26-30/h1-8,10-16,18,20-27,29,39,42H,9,17,19H2
InChIKeyBHDSQPUJFORAJM-UHFFFAOYSA-N
MW551.73 g/mol
LogP10.63
Rot. Bonds3

About 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole

9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole (PubChem CID 137397812) has the molecular formula C42H33N and a molecular weight of 551.73 g/mol. Its IUPAC name is 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
PubChem CID137397812
Molecular FormulaC42H33N
Molecular Weight551.73 g/mol
Exact Mass551.26
IUPAC Name9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
SMILESC1=CC2=C(CC1)N(C1=CCC(c3ccccc3)C=C1)C1C=C(c3ccc4c5ccccc5c5ccccc5c4c3)C=CC21
InChIInChI=1S/C42H33N/c1-2-10-28(11-3-1)29-18-22-32(23-19-29)43-41-17-9-8-16-38(41)39-25-21-31(27-42(39)43)30-20-24-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)40(37)26-30/h1-8,10-16,18,20-27,29,39,42H,9,17,19H2
InChIKeyBHDSQPUJFORAJM-UHFFFAOYSA-N
XLogP10.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-(4-phenylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)carbazole
CID 129022406
5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole
CID 134390677
9-cyclohexyl-15-(4-phenylcyclohexa-1,5-dien-1-yl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17-nonaene
CID 174299395
2-phenyl-9-[2-(2-triphenylen-2-ylphenyl)phenyl]-4a,9a-dihydrocarbazole
CID 174278251
19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene
CID 167044114
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 139438644
3-[4-(10-naphthalen-2-ylphenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
CID 145156378
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
4-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 143057958
3-(9,9a-dihydro-4aH-carbazol-3-yl)-9-cyclohex-3-en-1-ylcarbazole
CID 163628284
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 177112927
9-[4-(4-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 129310423

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole (CID 137397812) is 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole is C1=CC2=C(CC1)N(C1=CCC(c3ccccc3)C=C1)C1C=C(c3ccc4c5ccccc5c5ccccc5c4c3)C=CC21.
What is the InChIKey of 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole?
The InChIKey is BHDSQPUJFORAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N/c1-2-10-28(11-3-1)29-18-22-32(23-19-29)43-41-17-9-8-16-38(41)39-25-21-31(27-42(39)43)30-20-24-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)40(37)26-30/h1-8,10-16,18,20-27,29,39,42H,9,17,19H2.
What are the key properties of 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole?
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole has a molecular weight of 551.73 g/mol, XLogP of 10.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 137397812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).