3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline

C62H49N3 — CID 145158079

IUPAC3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline
SMILESC1=CCCC(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-n3c4c(c5c3=CCCC=5)CCC=C4)c2)=C1.Nc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C42H34N2.C20H15N/c1-3-12-29(13-4-1)31-22-24-41-37(26-31)38-27-32(30-14-5-2-6-15-30)23-25-42(38)44(41)34-17-11-16-33(28-34)43-39-20-9-7-18-35(39)36-19-8-10-21-40(36)43;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-5,9,11-14,16-17,19-28H,6-8,10,15,18H2;1-13H,21H2
InChIKeyBFNDLVUDLHUIST-UHFFFAOYSA-N
MW836.10 g/mol
LogP14.53
Rot. Bonds5

About 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline

3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline (PubChem CID 145158079) has the molecular formula C62H49N3 and a molecular weight of 836.10 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline
PubChem CID145158079
Molecular FormulaC62H49N3
Molecular Weight836.10 g/mol
Exact Mass835.39
IUPAC Name3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline
SMILESC1=CCCC(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-n3c4c(c5c3=CCCC=5)CCC=C4)c2)=C1.Nc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C42H34N2.C20H15N/c1-3-12-29(13-4-1)31-22-24-41-37(26-31)38-27-32(30-14-5-2-6-15-30)23-25-42(38)44(41)34-17-11-16-33(28-34)43-39-20-9-7-18-35(39)36-19-8-10-21-40(36)43;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-5,9,11-14,16-17,19-28H,6-8,10,15,18H2;1-13H,21H2
InChIKeyBFNDLVUDLHUIST-UHFFFAOYSA-N
XLogP14.53
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.10
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
11-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-5-(4-phenylnaphthalen-2-yl)indolo[3,2-b]carbazole
CID 130184198
9-[3-(4-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702950
3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]-9-(4-phenylphenyl)carbazole
CID 118972103
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
ethane;9-(4-phenanthren-9-ylphenyl)-3,6-bis(4-phenylphenyl)carbazole
CID 144989994
9-phenyl-3-(9-phenyl-6,7-dihydrocarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 162698923
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 166571246
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
9-[3,5-bis(4-phenylphenyl)phenyl]-3,6-bis(4-phenanthren-9-ylphenyl)carbazole
CID 118531170

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline (CID 145158079) is 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline is C1=CCCC(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-n3c4c(c5c3=CCCC=5)CCC=C4)c2)=C1.Nc1ccc(-c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline?
The InChIKey is BFNDLVUDLHUIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2.C20H15N/c1-3-12-29(13-4-1)31-22-24-41-37(26-31)38-27-32(30-14-5-2-6-15-30)23-25-42(38)44(41)34-17-11-16-33(28-34)43-39-20-9-7-18-35(39)36-19-8-10-21-40(36)43;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-5,9,11-14,16-17,19-28H,6-8,10,15,18H2;1-13H,21H2.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline?
3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline has a molecular weight of 836.10 g/mol, XLogP of 14.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-6-phenyl-9-[3-(2,3,5,6-tetrahydrocarbazol-9-yl)phenyl]carbazole;4-phenanthren-9-ylaniline is sourced from PubChem (CID 145158079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).