2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine

C42H23N3S — CID 146391723

IUPAC2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3c(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5c4sc4ccccc45)ccc-2c13
InChIInChI=1S/C42H23N3S/c1-2-11-25-23-36-34(22-24(25)10-1)28-14-5-7-18-35(28)45(36)42-43-39(41-40(44-42)33-15-6-8-19-37(33)46-41)32-21-20-31-27-13-4-3-12-26(27)29-16-9-17-30(32)38(29)31/h1-23H
InChIKeyCQJKDBYMQYYJHN-UHFFFAOYSA-N
MW601.73 g/mol
LogP11.56
Rot. Bonds2

About 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine

2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146391723) has the molecular formula C42H23N3S and a molecular weight of 601.73 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146391723
Molecular FormulaC42H23N3S
Molecular Weight601.73 g/mol
Exact Mass601.16
IUPAC Name2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3c(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5c4sc4ccccc45)ccc-2c13
InChIInChI=1S/C42H23N3S/c1-2-11-25-23-36-34(22-24(25)10-1)28-14-5-7-18-35(28)45(36)42-43-39(41-40(44-42)33-15-6-8-19-37(33)46-41)32-21-20-31-27-13-4-3-12-26(27)29-16-9-17-30(32)38(29)31/h1-23H
InChIKeyCQJKDBYMQYYJHN-UHFFFAOYSA-N
XLogP11.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 147919655
2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163901733
12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129224883
2-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163876771
9-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
CID 163725902
22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-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 126621521
16-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 140905674
4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 147778657
22-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621708
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
22-(4-pyren-2-yl-[1]benzothiolo[3,2-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 126621531

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 146391723) is 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)-c1cccc3c(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5c4sc4ccccc45)ccc-2c13.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is CQJKDBYMQYYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S/c1-2-11-25-23-36-34(22-24(25)10-1)28-14-5-7-18-35(28)45(36)42-43-39(41-40(44-42)33-15-6-8-19-37(33)46-41)32-21-20-31-27-13-4-3-12-26(27)29-16-9-17-30(32)38(29)31/h1-23H.
What are the key properties of 2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 601.73 g/mol, XLogP of 11.56, 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-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146391723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).