12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C50H29N3S2 — CID 166739343

IUPAC12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESC1=CC(c2cc(-c3nc(-c4ccccc4)nc4c3sc3ccccc34)cc(-c3ccccc3)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)=C1
InChIInChI=1S/C50H29N3S2/c1-3-14-30(15-4-1)38-28-33(45-49-46(37-22-9-12-25-42(37)55-49)52-50(51-45)32-16-5-2-6-17-32)29-39(31-18-13-19-31)47(38)53-40-23-10-7-20-34(40)35-26-27-43-44(48(35)53)36-21-8-11-24-41(36)54-43/h1-29H
InChIKeyNTVUVWDNCMEIIP-UHFFFAOYSA-N
MW735.94 g/mol
LogP14.26
Rot. Bonds5

About 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 166739343) has the molecular formula C50H29N3S2 and a molecular weight of 735.94 g/mol. Its IUPAC name is 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID166739343
Molecular FormulaC50H29N3S2
Molecular Weight735.94 g/mol
Exact Mass735.18
IUPAC Name12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESC1=CC(c2cc(-c3nc(-c4ccccc4)nc4c3sc3ccccc34)cc(-c3ccccc3)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)=C1
InChIInChI=1S/C50H29N3S2/c1-3-14-30(15-4-1)38-28-33(45-49-46(37-22-9-12-25-42(37)55-49)52-50(51-45)32-16-5-2-6-17-32)29-39(31-18-13-19-31)47(38)53-40-23-10-7-20-34(40)35-26-27-43-44(48(35)53)36-21-8-11-24-41(36)54-43/h1-29H
InChIKeyNTVUVWDNCMEIIP-UHFFFAOYSA-N
XLogP14.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280402
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
12-[2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163984305
4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-a]carbazole;12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-a]carbazole;7-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
CID 165101586
4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280738
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(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-nonaen-14-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 163846458
4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153301165
4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280712
4-[4-(2-carbazol-9-yl-6-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(3-carbazol-9-yl-5-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(6-carbazol-9-yl-2-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 165109642
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978453

Frequently Asked Questions

What is the IUPAC name of 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 166739343) is 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is C1=CC(c2cc(-c3nc(-c4ccccc4)nc4c3sc3ccccc34)cc(-c3ccccc3)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)=C1.
What is the InChIKey of 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is NTVUVWDNCMEIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S2/c1-3-14-30(15-4-1)38-28-33(45-49-46(37-22-9-12-25-42(37)55-49)52-50(51-45)32-16-5-2-6-17-32)29-39(31-18-13-19-31)47(38)53-40-23-10-7-20-34(40)35-26-27-43-44(48(35)53)36-21-8-11-24-41(36)54-43/h1-29H.
What are the key properties of 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 735.94 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 166739343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).