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

C44H26N4S — CID 146391616

IUPAC2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-14-30(15-3-1)47-36-19-9-6-16-31(36)33-23-22-29(26-38(33)47)42-41-34-18-8-11-21-40(34)49-43(41)46-44(45-42)48-37-20-10-7-17-32(37)35-24-27-12-4-5-13-28(27)25-39(35)48/h1-26H
InChIKeyBGDMILJLVUBPOS-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

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

2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 146391616) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID146391616
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-14-30(15-3-1)47-36-19-9-6-16-31(36)33-23-22-29(26-38(33)47)42-41-34-18-8-11-21-40(34)49-43(41)46-44(45-42)48-37-20-10-7-17-32(37)35-24-27-12-4-5-13-28(27)25-39(35)48/h1-26H
InChIKeyBGDMILJLVUBPOS-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
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
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-benzo[b]carbazol-5-yl-6-phenyl-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391915
4-(9-phenylcarbazol-2-yl)-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130258960
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621522
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551410
2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146392233
4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 158875591
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

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 146391616) is 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5sc6ccccc6c45)cc32)cc1.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is BGDMILJLVUBPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-14-30(15-3-1)47-36-19-9-6-16-31(36)33-23-22-29(26-38(33)47)42-41-34-18-8-11-21-40(34)49-43(41)46-44(45-42)48-37-20-10-7-17-32(37)35-24-27-12-4-5-13-28(27)25-39(35)48/h1-26H.
What are the key properties of 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 146391616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).