11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

C39H29N4S- — CID 163885419

IUPAC11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(C2[N-]C(c3ccccc3)NC(c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)N2)cc1
InChIInChI=1S/C39H29N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-24-36-32(23-34(31)43)30-16-8-10-18-35(30)44-36/h1-24,37-39,41-42H/q-1
InChIKeyPWXHERLEJHBHRB-UHFFFAOYSA-N
MW585.76 g/mol
LogP10.11
Rot. Bonds4

About 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 163885419) has the molecular formula C39H29N4S- and a molecular weight of 585.76 g/mol. Its IUPAC name is 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID163885419
Molecular FormulaC39H29N4S-
Molecular Weight585.76 g/mol
Exact Mass585.21
IUPAC Name11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(C2[N-]C(c3ccccc3)NC(c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)N2)cc1
InChIInChI=1S/C39H29N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-24-36-32(23-34(31)43)30-16-8-10-18-35(30)44-36/h1-24,37-39,41-42H/q-1
InChIKeyPWXHERLEJHBHRB-UHFFFAOYSA-N
XLogP10.11
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole with MolForge

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Related Compounds

4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
CID 145085176
9-[3-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]carbazole
CID 144963874
11-(4-iodophenyl)-[1]benzothiolo[3,2-b]carbazole
CID 126517447
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 167193260
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
14-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129200115
11-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 145077596
N,N-diphenyl-11-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-b]carbazol-9-amine
CID 90050804
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
11-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502879
dibenzothiophene;9-phenylcarbazole
CID 142415981

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 163885419) is 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(C2[N-]C(c3ccccc3)NC(c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)N2)cc1.
What is the InChIKey of 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is PWXHERLEJHBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-24-36-32(23-34(31)43)30-16-8-10-18-35(30)44-36/h1-24,37-39,41-42H/q-1.
What are the key properties of 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 585.76 g/mol, XLogP of 10.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 163885419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).