2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine

C36H21N3S — CID 163901733

IUPAC2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(-c3nc(-n4c5ccccc5c5c6ccccc6ccc54)nc4c3sc3ccccc34)cccc2c1
InChIInChI=1S/C36H21N3S/c1-3-13-24-22(10-1)12-9-17-26(24)33-35-34(28-16-6-8-19-31(28)40-35)38-36(37-33)39-29-18-7-5-15-27(29)32-25-14-4-2-11-23(25)20-21-30(32)39/h1-21H
InChIKeyQKKXDXVREGILKC-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.91
Rot. Bonds2

About 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine

2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163901733) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163901733
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(-c3nc(-n4c5ccccc5c5c6ccccc6ccc54)nc4c3sc3ccccc34)cccc2c1
InChIInChI=1S/C36H21N3S/c1-3-13-24-22(10-1)12-9-17-26(24)33-35-34(28-16-6-8-19-31(28)40-35)38-36(37-33)39-29-18-7-5-15-27(29)32-25-14-4-2-11-23(25)20-21-30(32)39/h1-21H
InChIKeyQKKXDXVREGILKC-UHFFFAOYSA-N
XLogP9.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 147919655
4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 147778657
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
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-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 146391723
12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129224883
2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271655
13-(10-naphthalen-1-ylbenzo[c]carbazol-7-yl)-15-phenyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371687
4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258307
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

Frequently Asked Questions

What is the IUPAC name of 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 163901733) is 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(-c3nc(-n4c5ccccc5c5c6ccccc6ccc54)nc4c3sc3ccccc34)cccc2c1.
What is the InChIKey of 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QKKXDXVREGILKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-3-13-24-22(10-1)12-9-17-26(24)33-35-34(28-16-6-8-19-31(28)40-35)38-36(37-33)39-29-18-7-5-15-27(29)32-25-14-4-2-11-23(25)20-21-30(32)39/h1-21H.
What are the key properties of 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 527.65 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163901733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).