4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

C42H24N6S — CID 147778657

IUPAC4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cnc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4nc(-c5cccc6ccccc56)c5sc6ccccc6c5n4)c32)nc1
InChIInChI=1S/C42H24N6S/c1-2-13-26-25(11-1)12-9-17-28(26)37-40-38(31-16-5-8-20-35(31)49-40)46-42(45-37)47-33-19-7-4-15-30(33)36-34(47)22-21-29-27-14-3-6-18-32(27)48(39(29)36)41-43-23-10-24-44-41/h1-24H
InChIKeyHHIREJLVTOZGJV-UHFFFAOYSA-N
MW644.76 g/mol
LogP10.65
Rot. Bonds3

About 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 147778657) has the molecular formula C42H24N6S and a molecular weight of 644.76 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID147778657
Molecular FormulaC42H24N6S
Molecular Weight644.76 g/mol
Exact Mass644.18
IUPAC Name4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cnc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4nc(-c5cccc6ccccc56)c5sc6ccccc6c5n4)c32)nc1
InChIInChI=1S/C42H24N6S/c1-2-13-26-25(11-1)12-9-17-28(26)37-40-38(31-16-5-8-20-35(31)49-40)46-42(45-37)47-33-19-7-4-15-30(33)36-34(47)22-21-29-27-14-3-6-18-32(27)48(39(29)36)41-43-23-10-24-44-41/h1-24H
InChIKeyHHIREJLVTOZGJV-UHFFFAOYSA-N
XLogP10.65
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147651971
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
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
2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 146391723
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271655
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
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
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 147778657) is 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1cnc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4nc(-c5cccc6ccccc56)c5sc6ccccc6c5n4)c32)nc1.
What is the InChIKey of 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HHIREJLVTOZGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6S/c1-2-13-26-25(11-1)12-9-17-28(26)37-40-38(31-16-5-8-20-35(31)49-40)46-42(45-37)47-33-19-7-4-15-30(33)36-34(47)22-21-29-27-14-3-6-18-32(27)48(39(29)36)41-43-23-10-24-44-41/h1-24H.
What are the key properties of 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 644.76 g/mol, XLogP of 10.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 147778657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).