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

C54H30N4S — CID 147919655

IUPAC2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6nc(-c7cccc8ccccc78)c7sc8ccccc8c7n6)c54)ccc-2c13
InChIInChI=1S/C54H30N4S/c1-2-15-32-31(13-1)14-11-22-38(32)50-53-51(42-20-7-10-26-47(42)59-53)56-54(55-50)58-44-25-9-6-19-41(44)49-46(58)30-28-39-35-18-5-8-24-43(35)57(52(39)49)45-29-27-37-34-17-4-3-16-33(34)36-21-12-23-40(45)48(36)37/h1-30H
InChIKeyIHTRLRYKPOFFEH-UHFFFAOYSA-N
MW766.93 g/mol
LogP14.66
Rot. Bonds3

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

2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 147919655) has the molecular formula C54H30N4S and a molecular weight of 766.93 g/mol. Its IUPAC name is 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID147919655
Molecular FormulaC54H30N4S
Molecular Weight766.93 g/mol
Exact Mass766.22
IUPAC Name2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6nc(-c7cccc8ccccc78)c7sc8ccccc8c7n6)c54)ccc-2c13
InChIInChI=1S/C54H30N4S/c1-2-15-32-31(13-1)14-11-22-38(32)50-53-51(42-20-7-10-26-47(42)59-53)56-54(55-50)58-44-25-9-6-19-41(44)49-46(58)30-28-39-35-18-5-8-24-43(35)57(52(39)49)45-29-27-37-34-17-4-3-16-33(34)36-21-12-23-40(45)48(36)37/h1-30H
InChIKeyIHTRLRYKPOFFEH-UHFFFAOYSA-N
XLogP14.66
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163901733
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
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-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
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
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
4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148942686

Frequently Asked Questions

What is the IUPAC name of 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 147919655) is 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6nc(-c7cccc8ccccc78)c7sc8ccccc8c7n6)c54)ccc-2c13.
What is the InChIKey of 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IHTRLRYKPOFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4S/c1-2-15-32-31(13-1)14-11-22-38(32)50-53-51(42-20-7-10-26-47(42)59-53)56-54(55-50)58-44-25-9-6-19-41(44)49-46(58)30-28-39-35-18-5-8-24-43(35)57(52(39)49)45-29-27-37-34-17-4-3-16-33(34)36-21-12-23-40(45)48(36)37/h1-30H.
What are the key properties of 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 766.93 g/mol, XLogP of 14.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 147919655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).