N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine

C48H36N2S — CID 126691233

IUPACN-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
SMILESC/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C48H36N2S/c1-3-12-33(4-2)34-19-24-38(25-20-34)49(40-28-30-48-44(32-40)42-16-9-11-18-47(42)51-48)39-26-21-35(22-27-39)36-23-29-46-43(31-36)41-15-8-10-17-45(41)50(46)37-13-6-5-7-14-37/h3-32H,1-2H3/b12-3-,33-4+
InChIKeyIKOVSAUAWLWSMB-JLUXRRPISA-N
MW672.90 g/mol
LogP14.27
Rot. Bonds7

About N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine

N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 126691233) has the molecular formula C48H36N2S and a molecular weight of 672.90 g/mol. Its IUPAC name is N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
PubChem CID126691233
Molecular FormulaC48H36N2S
Molecular Weight672.90 g/mol
Exact Mass672.26
IUPAC NameN-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
SMILESC/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C48H36N2S/c1-3-12-33(4-2)34-19-24-38(25-20-34)49(40-28-30-48-44(32-40)42-16-9-11-18-47(42)51-48)39-26-21-35(22-27-39)36-23-29-46-43(31-36)41-15-8-10-17-45(41)50(46)37-13-6-5-7-14-37/h3-32H,1-2H3/b12-3-,33-4+
InChIKeyIKOVSAUAWLWSMB-JLUXRRPISA-N
XLogP14.27
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 70808761
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 158224330
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
N-(4-phenylphenyl)-N-[4-(9-triphenylen-2-ylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 89492006
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351069
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline
CID 90077208
N-[4-[3-(6,9-diphenylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118505638
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 88898950
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578528
N-[3-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 121329672
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine (CID 126691233) is N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine is C/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is IKOVSAUAWLWSMB-JLUXRRPISA-N. The full InChI is InChI=1S/C48H36N2S/c1-3-12-33(4-2)34-19-24-38(25-20-34)49(40-28-30-48-44(32-40)42-16-9-11-18-47(42)51-48)39-26-21-35(22-27-39)36-23-29-46-43(31-36)41-15-8-10-17-45(41)50(46)37-13-6-5-7-14-37/h3-32H,1-2H3/b12-3-,33-4+.
What are the key properties of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine?
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 672.90 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 126691233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).