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

C52H30N6S — CID 147651971

IUPAC4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5nc(-c6cccc7ccccc67)c6sc7ccccc7c6n5)c43)nc3ccccc23)cc1
InChIInChI=1S/C52H30N6S/c1-2-16-32(17-3-1)46-37-21-6-10-25-40(37)53-51(54-46)58-41-26-11-7-20-34(41)36-29-30-43-45(49(36)58)38-22-8-12-27-42(38)57(43)52-55-47(35-24-14-18-31-15-4-5-19-33(31)35)50-48(56-52)39-23-9-13-28-44(39)59-50/h1-30H
InChIKeyGJRGRVSINQOISJ-UHFFFAOYSA-N
MW770.92 g/mol
LogP13.47
Rot. Bonds4

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

4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 147651971) has the molecular formula C52H30N6S and a molecular weight of 770.92 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID147651971
Molecular FormulaC52H30N6S
Molecular Weight770.92 g/mol
Exact Mass770.23
IUPAC Name4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5nc(-c6cccc7ccccc67)c6sc7ccccc7c6n5)c43)nc3ccccc23)cc1
InChIInChI=1S/C52H30N6S/c1-2-16-32(17-3-1)46-37-21-6-10-25-40(37)53-51(54-46)58-41-26-11-7-20-34(41)36-29-30-43-45(49(36)58)38-22-8-12-27-42(38)57(43)52-55-47(35-24-14-18-31-15-4-5-19-33(31)35)50-48(56-52)39-23-9-13-28-44(39)59-50/h1-30H
InChIKeyGJRGRVSINQOISJ-UHFFFAOYSA-N
XLogP13.47
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.92
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 147778657
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
4-naphthalen-2-yl-2-[14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147865952
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
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
2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271655
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
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-(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-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 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) is 4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5nc(-c6cccc7ccccc67)c6sc7ccccc7c6n5)c43)nc3ccccc23)cc1.
What is the InChIKey of 4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GJRGRVSINQOISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6S/c1-2-16-32(17-3-1)46-37-21-6-10-25-40(37)53-51(54-46)58-41-26-11-7-20-34(41)36-29-30-43-45(49(36)58)38-22-8-12-27-42(38)57(43)52-55-47(35-24-14-18-31-15-4-5-19-33(31)35)50-48(56-52)39-23-9-13-28-44(39)59-50/h1-30H.
What are the key properties of 4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 770.92 g/mol, XLogP of 13.47, 4 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-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 147651971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).