14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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

C43H29N3S — CID 130334563

IUPAC14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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
SMILESCC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)c21
InChIInChI=1S/C43H29N3S/c1-43(2)31-20-10-6-16-27(31)40-39(43)41(45-42(44-40)26-14-4-3-5-15-26)29-18-8-12-22-33(29)46-32-21-11-7-17-28(32)37-34(46)24-25-36-38(37)30-19-9-13-23-35(30)47-36/h3-25H,1-2H3
InChIKeyJLLBDBWVEMWFTP-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

About 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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

14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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 (PubChem CID 130334563) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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.

Molecular Properties

Compound Name14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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
PubChem CID130334563
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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
SMILESCC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)c21
InChIInChI=1S/C43H29N3S/c1-43(2)31-20-10-6-16-27(31)40-39(43)41(45-42(44-40)26-14-4-3-5-15-26)29-18-8-12-22-33(29)46-32-21-11-7-17-28(32)37-34(46)24-25-36-38(37)30-19-9-13-23-35(30)47-36/h3-25H,1-2H3
InChIKeyJLLBDBWVEMWFTP-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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 with MolForge

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Related Compounds

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)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 170267822
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzonitrile
CID 170267777
14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-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 153460114
5-[2-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 130334038
9-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole;9-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole;9-[4-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 163537177
14-[4-(9,9-dimethylfluoren-1-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 118503122
11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130333924
11-[3-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130334510
2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;14-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-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 159394132
12-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334407
11-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 130334516
2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100174

Frequently Asked Questions

What is the IUPAC name of 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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?
The IUPAC name of 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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 130334563) is 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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.
What is the SMILES notation for 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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?
The canonical SMILES for 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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 is CC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)c21.
What is the InChIKey of 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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?
The InChIKey is JLLBDBWVEMWFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)31-20-10-6-16-27(31)40-39(43)41(45-42(44-40)26-14-4-3-5-15-26)29-18-8-12-22-33(29)46-32-21-11-7-17-28(32)37-34(46)24-25-36-38(37)30-19-9-13-23-35(30)47-36/h3-25H,1-2H3.
What are the key properties of 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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?
14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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 has a molecular weight of 619.79 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-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 is sourced from PubChem (CID 130334563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).