4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine

C46H33N3S — CID 167248099

IUPAC4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESC=Cc1c(-c2ccccc2C)c2cc3ccccc3cc2n1-c1nc(-c2ccc3c(c2)-c2ccccc2C3(C)C)c2c(n1)sc1ccccc12
InChIInChI=1S/C46H33N3S/c1-5-38-41(31-17-9-6-14-27(31)2)35-24-28-15-7-8-16-29(28)26-39(35)49(38)45-47-43(42-33-19-11-13-21-40(33)50-44(42)48-45)30-22-23-37-34(25-30)32-18-10-12-20-36(32)46(37,3)4/h5-26H,1H2,2-4H3
InChIKeyDHABDTBTTYSTAI-UHFFFAOYSA-N
MW659.86 g/mol
LogP12.53
Rot. Bonds4

About 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine

4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 167248099) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID167248099
Molecular FormulaC46H33N3S
Molecular Weight659.86 g/mol
Exact Mass659.24
IUPAC Name4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESC=Cc1c(-c2ccccc2C)c2cc3ccccc3cc2n1-c1nc(-c2ccc3c(c2)-c2ccccc2C3(C)C)c2c(n1)sc1ccccc12
InChIInChI=1S/C46H33N3S/c1-5-38-41(31-17-9-6-14-27(31)2)35-24-28-15-7-8-16-29(28)26-39(35)49(38)45-47-43(42-33-19-11-13-21-40(33)50-44(42)48-45)30-22-23-37-34(25-30)32-18-10-12-20-36(32)46(37,3)4/h5-26H,1H2,2-4H3
InChIKeyDHABDTBTTYSTAI-UHFFFAOYSA-N
XLogP12.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163902972
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;5-[4-(9,9-diphenylfluoren-3-yl)-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 159767383
5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134380
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
2-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-6-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-phenyl-6-[13-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821219
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166003606
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 162472743
9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 118551421

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine (CID 167248099) is 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine is C=Cc1c(-c2ccccc2C)c2cc3ccccc3cc2n1-c1nc(-c2ccc3c(c2)-c2ccccc2C3(C)C)c2c(n1)sc1ccccc12.
What is the InChIKey of 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DHABDTBTTYSTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3S/c1-5-38-41(31-17-9-6-14-27(31)2)35-24-28-15-7-8-16-29(28)26-39(35)49(38)45-47-43(42-33-19-11-13-21-40(33)50-44(42)48-45)30-22-23-37-34(25-30)32-18-10-12-20-36(32)46(37,3)4/h5-26H,1H2,2-4H3.
What are the key properties of 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine?
4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 659.86 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-3-yl)-2-[2-ethenyl-3-(2-methylphenyl)benzo[f]indol-1-yl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 167248099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).