N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene

C41H37BrN2S — CID 145077478

IUPACN-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene
SMILESC/C=C\C.C=C/C=C(\C=C/C)n1c2cc(Br)ccc2c2ccc(/C=C\C=C/C=C/Nc3ccc4sc5ccccc5c4c3)cc21
InChIInChI=1S/C37H29BrN2S.C4H8/c1-3-11-29(12-4-2)40-34-23-26(16-19-30(34)31-20-17-27(38)24-35(31)40)13-7-5-6-10-22-39-28-18-21-37-33(25-28)32-14-8-9-15-36(32)41-37;1-3-4-2/h3-25,39H,1H2,2H3;3-4H,1-2H3/b6-5-,12-4-,13-7-,22-10+,29-11+;4-3-
InChIKeyIHPQYFQVJQMLJZ-MGXBHMTPSA-N
MW669.73 g/mol
LogP13.31
Rot. Bonds8

About N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene

N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene (PubChem CID 145077478) has the molecular formula C41H37BrN2S and a molecular weight of 669.73 g/mol. Its IUPAC name is N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene.

Molecular Properties

Compound NameN-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene
PubChem CID145077478
Molecular FormulaC41H37BrN2S
Molecular Weight669.73 g/mol
Exact Mass668.19
IUPAC NameN-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene
SMILESC/C=C\C.C=C/C=C(\C=C/C)n1c2cc(Br)ccc2c2ccc(/C=C\C=C/C=C/Nc3ccc4sc5ccccc5c4c3)cc21
InChIInChI=1S/C37H29BrN2S.C4H8/c1-3-11-29(12-4-2)40-34-23-26(16-19-30(34)31-20-17-27(38)24-35(31)40)13-7-5-6-10-22-39-28-18-21-37-33(25-28)32-14-8-9-15-36(32)41-37;1-3-4-2/h3-25,39H,1H2,2H3;3-4H,1-2H3/b6-5-,12-4-,13-7-,22-10+,29-11+;4-3-
InChIKeyIHPQYFQVJQMLJZ-MGXBHMTPSA-N
XLogP13.31
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene 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

CID 174098939
CID 174098939
4-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 146535446
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
(1E,3E,5Z)-1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-naphthalen-2-yl-4-N-[4-[(1Z,3Z,5E)-6-(naphthalen-2-ylamino)hexa-1,3,5-trienyl]phenyl]-4-N-[(1Z,3E)-1-phenylhexa-1,3,5-trien-3-yl]hexa-1,3,5-triene-1,4-diamine
CID 144596148
3-(9H-carbazol-3-yl)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 144645714
chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine
CID 157372043
9-bromo-7-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]carbazole
CID 147846863
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethylcarbazole
CID 143924149
3-dibenzothiophen-2-ylprop-2-enal
CID 54153197
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
N-methyldibenzothiophen-2-amine
CID 138617905
3-[3-[1-(3-buta-1,3-dienylnaphthalen-2-yl)buta-1,3-dien-2-yl]hexa-1,3,5-trienyl]-9-dibenzothiophen-2-ylcarbazole
CID 123817492

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene?
The IUPAC name of N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene (CID 145077478) is N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene.
What is the SMILES notation for N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene?
The canonical SMILES for N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene is C/C=C\C.C=C/C=C(\C=C/C)n1c2cc(Br)ccc2c2ccc(/C=C\C=C/C=C/Nc3ccc4sc5ccccc5c4c3)cc21.
What is the InChIKey of N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene?
The InChIKey is IHPQYFQVJQMLJZ-MGXBHMTPSA-N. The full InChI is InChI=1S/C37H29BrN2S.C4H8/c1-3-11-29(12-4-2)40-34-23-26(16-19-30(34)31-20-17-27(38)24-35(31)40)13-7-5-6-10-22-39-28-18-21-37-33(25-28)32-14-8-9-15-36(32)41-37;1-3-4-2/h3-25,39H,1H2,2H3;3-4H,1-2H3/b6-5-,12-4-,13-7-,22-10+,29-11+;4-3-.
What are the key properties of N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene?
N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene has a molecular weight of 669.73 g/mol, XLogP of 13.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z,5Z)-6-[7-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-2-yl]hexa-1,3,5-trienyl]dibenzothiophen-2-amine;(Z)-but-2-ene is sourced from PubChem (CID 145077478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).