3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine

C58H41N5S — CID 146221246

IUPAC3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine
SMILESC=C/C=C\c1c(C)sc2c(N(c3ccccc3)c3ccc(-c4cccc5c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c45)cc3)cccc12
InChIInChI=1S/C58H41N5S/c1-3-4-24-47-39(2)64-55-51(47)28-17-30-53(55)62(44-22-12-7-13-23-44)45-35-31-40(32-36-45)48-26-16-27-50-49-25-14-15-29-52(49)63(54(48)50)46-37-33-43(34-38-46)58-60-56(41-18-8-5-9-19-41)59-57(61-58)42-20-10-6-11-21-42/h3-38H,1H2,2H3/b24-4-
InChIKeyRICDXWLBSZZLEB-QDPJQKAKSA-N
MW840.07 g/mol
LogP15.83
Rot. Bonds10

About 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine

3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine (PubChem CID 146221246) has the molecular formula C58H41N5S and a molecular weight of 840.07 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine
PubChem CID146221246
Molecular FormulaC58H41N5S
Molecular Weight840.07 g/mol
Exact Mass839.31
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine
SMILESC=C/C=C\c1c(C)sc2c(N(c3ccccc3)c3ccc(-c4cccc5c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c45)cc3)cccc12
InChIInChI=1S/C58H41N5S/c1-3-4-24-47-39(2)64-55-51(47)28-17-30-53(55)62(44-22-12-7-13-23-44)45-35-31-40(32-36-45)48-26-16-27-50-49-25-14-15-29-52(49)63(54(48)50)46-37-33-43(34-38-46)58-60-56(41-18-8-5-9-19-41)59-57(61-58)42-20-10-6-11-21-42/h3-38H,1H2,2H3/b24-4-
InChIKeyRICDXWLBSZZLEB-QDPJQKAKSA-N
XLogP15.83
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.07
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine with MolForge

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Related Compounds

1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 166802146
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445
N-naphthalen-1-yl-6-phenyl-N-[4-(9-phenylcarbazol-1-yl)phenyl]dibenzothiophen-4-amine
CID 164790605
4-[9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-1-yl]-N,N-diphenylaniline
CID 118550539
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 164790828
19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
CID 166949509
N-(4-carbazol-9-ylphenyl)-2-phenyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 164790763
N,N-diphenyl-2-[3-[4-phenyl-6-[1-(4-phenylphenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]aniline;N,N-diphenyl-4-[3-[4-phenyl-6-[1-(3-phenylphenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]aniline
CID 159938048
N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 164967168
N-[4-[9-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)carbazol-1-yl]phenyl]-N,4-diphenylaniline
CID 118547581
N-(4-naphthalen-1-ylphenyl)-N-[4-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501807
N,N-diphenyl-2-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]aniline;N,N-diphenyl-3-[4-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]aniline;N,N-diphenyl-4-[4-[4-phenyl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]phenyl]aniline
CID 158484941

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine (CID 146221246) is 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine is C=C/C=C\c1c(C)sc2c(N(c3ccccc3)c3ccc(-c4cccc5c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c45)cc3)cccc12.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine?
The InChIKey is RICDXWLBSZZLEB-QDPJQKAKSA-N. The full InChI is InChI=1S/C58H41N5S/c1-3-4-24-47-39(2)64-55-51(47)28-17-30-53(55)62(44-22-12-7-13-23-44)45-35-31-40(32-36-45)48-26-16-27-50-49-25-14-15-29-52(49)63(54(48)50)46-37-33-43(34-38-46)58-60-56(41-18-8-5-9-19-41)59-57(61-58)42-20-10-6-11-21-42/h3-38H,1H2,2H3/b24-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine?
3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine has a molecular weight of 840.07 g/mol, XLogP of 15.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-N-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]phenyl]-2-methyl-N-phenyl-1-benzothiophen-7-amine is sourced from PubChem (CID 146221246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).