N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine

C52H36N4S — CID 139964399

IUPACN-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine
SMILESc1ccc(-c2sc(-c3ccc(Nc4cccc5c4[nH]c4ccccc45)cc3)c(-c3ccc(Nc4cccc5c4[nH]c4ccccc45)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C52H36N4S/c1-3-13-33(14-4-1)47-48(34-25-29-37(30-26-34)53-45-23-11-19-41-39-17-7-9-21-43(39)55-49(41)45)52(57-51(47)35-15-5-2-6-16-35)36-27-31-38(32-28-36)54-46-24-12-20-42-40-18-8-10-22-44(40)56-50(42)46/h1-32,53-56H
InChIKeyQOJIZLWFKBZXJX-UHFFFAOYSA-N
MW748.96 g/mol
LogP15.17
Rot. Bonds8

About N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine

N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine (PubChem CID 139964399) has the molecular formula C52H36N4S and a molecular weight of 748.96 g/mol. Its IUPAC name is N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine.

Molecular Properties

Compound NameN-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine
PubChem CID139964399
Molecular FormulaC52H36N4S
Molecular Weight748.96 g/mol
Exact Mass748.27
IUPAC NameN-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine
SMILESc1ccc(-c2sc(-c3ccc(Nc4cccc5c4[nH]c4ccccc45)cc3)c(-c3ccc(Nc4cccc5c4[nH]c4ccccc45)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C52H36N4S/c1-3-13-33(14-4-1)47-48(34-25-29-37(30-26-34)53-45-23-11-19-41-39-17-7-9-21-43(39)55-49(41)45)52(57-51(47)35-15-5-2-6-16-35)36-27-31-38(32-28-36)54-46-24-12-20-42-40-18-8-10-22-44(40)56-50(42)46/h1-32,53-56H
InChIKeyQOJIZLWFKBZXJX-UHFFFAOYSA-N
XLogP15.17
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.96
LogP ≤ 515.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine?
The IUPAC name of N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine (CID 139964399) is N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine.
What is the SMILES notation for N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine?
The canonical SMILES for N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine is c1ccc(-c2sc(-c3ccc(Nc4cccc5c4[nH]c4ccccc45)cc3)c(-c3ccc(Nc4cccc5c4[nH]c4ccccc45)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine?
The InChIKey is QOJIZLWFKBZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4S/c1-3-13-33(14-4-1)47-48(34-25-29-37(30-26-34)53-45-23-11-19-41-39-17-7-9-21-43(39)55-49(41)45)52(57-51(47)35-15-5-2-6-16-35)36-27-31-38(32-28-36)54-46-24-12-20-42-40-18-8-10-22-44(40)56-50(42)46/h1-32,53-56H.
What are the key properties of N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine?
N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine has a molecular weight of 748.96 g/mol, XLogP of 15.17, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(9H-carbazol-1-ylamino)phenyl]-4,5-diphenylthiophen-3-yl]phenyl]-9H-carbazol-1-amine is sourced from PubChem (CID 139964399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).