2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine

C41H27N3S — CID 146391893

IUPAC2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4sc5ccccc5c34)cc21
InChIInChI=1S/C41H27N3S/c1-41(2)32-16-8-5-13-27(32)28-20-19-26(22-33(28)41)38-37-30-15-7-10-18-36(30)45-39(37)43-40(42-38)44-34-17-9-6-14-29(34)31-21-24-11-3-4-12-25(24)23-35(31)44/h3-23H,1-2H3
InChIKeyVGUVNRZSLABIMI-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.07
Rot. Bonds2

About 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine

2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 146391893) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID146391893
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4sc5ccccc5c34)cc21
InChIInChI=1S/C41H27N3S/c1-41(2)32-16-8-5-13-27(32)28-20-19-26(22-33(28)41)38-37-30-15-7-10-18-36(30)45-39(37)43-40(42-38)44-34-17-9-6-14-29(34)31-21-24-11-3-4-12-25(24)23-35(31)44/h3-23H,1-2H3
InChIKeyVGUVNRZSLABIMI-UHFFFAOYSA-N
XLogP11.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
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-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
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
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
24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122605149
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-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135
2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140905578
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-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162472722
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
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 146874125

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 146391893) is 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4sc5ccccc5c34)cc21.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is VGUVNRZSLABIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-41(2)32-16-8-5-13-27(32)28-20-19-26(22-33(28)41)38-37-30-15-7-10-18-36(30)45-39(37)43-40(42-38)44-34-17-9-6-14-29(34)31-21-24-11-3-4-12-25(24)23-35(31)44/h3-23H,1-2H3.
What are the key properties of 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 593.76 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 146391893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).