12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole

C53H35N3S — CID 163492773

IUPAC12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESC1=C(c2ccccc2)NC(c2ccccc2)C=C1n1c2ccccc2c2ccc3sc4ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc4c3c21
InChIInChI=1S/C53H35N3S/c1-4-15-34(16-5-1)45-32-38(33-46(54-45)35-17-6-2-7-18-35)56-48-26-13-11-22-41(48)43-28-30-50-51(53(43)56)44-31-36(27-29-49(44)57-50)39-23-14-24-42-40-21-10-12-25-47(40)55(52(39)42)37-19-8-3-9-20-37/h1-33,45,54H
InChIKeyDCBPUBABGZSJLG-UHFFFAOYSA-N
MW745.95 g/mol
LogP14.15
Rot. Bonds5

About 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole

12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 163492773) has the molecular formula C53H35N3S and a molecular weight of 745.95 g/mol. Its IUPAC name is 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID163492773
Molecular FormulaC53H35N3S
Molecular Weight745.95 g/mol
Exact Mass745.26
IUPAC Name12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESC1=C(c2ccccc2)NC(c2ccccc2)C=C1n1c2ccccc2c2ccc3sc4ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc4c3c21
InChIInChI=1S/C53H35N3S/c1-4-15-34(16-5-1)45-32-38(33-46(54-45)35-17-6-2-7-18-35)56-48-26-13-11-22-41(48)43-28-30-50-51(53(43)56)44-31-36(27-29-49(44)57-50)39-23-14-24-42-40-21-10-12-25-47(40)55(52(39)42)37-19-8-3-9-20-37/h1-33,45,54H
InChIKeyDCBPUBABGZSJLG-UHFFFAOYSA-N
XLogP14.15
TPSA21.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 165077477
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 129292000
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 158564025
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
9-phenyl-1-(3-triphenylen-2-ylphenyl)carbazole
CID 118014216
12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130184193

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole (CID 163492773) is 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole is C1=C(c2ccccc2)NC(c2ccccc2)C=C1n1c2ccccc2c2ccc3sc4ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc4c3c21.
What is the InChIKey of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is DCBPUBABGZSJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3S/c1-4-15-34(16-5-1)45-32-38(33-46(54-45)35-17-6-2-7-18-35)56-48-26-13-11-22-41(48)43-28-30-50-51(53(43)56)44-31-36(27-29-49(44)57-50)39-23-14-24-42-40-21-10-12-25-47(40)55(52(39)42)37-19-8-3-9-20-37/h1-33,45,54H.
What are the key properties of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole?
12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 745.95 g/mol, XLogP of 14.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 163492773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).