7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine

C54H32N4OS — CID 155485338

IUPAC7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)c2c4ccccc4ccc2n3-c2nc(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C54H32N4OS/c1-3-15-36(16-4-1)57(37-17-5-2-6-18-37)38-26-29-44-43(32-38)49-39-19-9-7-13-33(39)24-28-45(49)58(44)54-55-51(53-52(56-54)42-21-11-12-22-48(42)60-53)35-23-27-41-47(31-35)59-46-30-25-34-14-8-10-20-40(34)50(41)46/h1-32H
InChIKeyDIRCVKJBPIEWAT-UHFFFAOYSA-N
MW784.94 g/mol
LogP15.28
Rot. Bonds5

About 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine

7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine (PubChem CID 155485338) has the molecular formula C54H32N4OS and a molecular weight of 784.94 g/mol. Its IUPAC name is 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine.

Molecular Properties

Compound Name7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine
PubChem CID155485338
Molecular FormulaC54H32N4OS
Molecular Weight784.94 g/mol
Exact Mass784.23
IUPAC Name7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)c2c4ccccc4ccc2n3-c2nc(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C54H32N4OS/c1-3-15-36(16-4-1)57(37-17-5-2-6-18-37)38-26-29-44-43(32-38)49-39-19-9-7-13-33(39)24-28-45(49)58(44)54-55-51(53-52(56-54)42-21-11-12-22-48(42)60-53)35-23-27-41-47(31-35)59-46-30-25-34-14-8-10-20-40(34)50(41)46/h1-32H
InChIKeyDIRCVKJBPIEWAT-UHFFFAOYSA-N
XLogP15.28
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.94
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine with MolForge

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Related Compounds

2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142569946
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-naphtho[2,1-b][1]benzofuran-10-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155485483
5-naphthalen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 155335297
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
18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335507
18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335601
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
4-phenyl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153090525
9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-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 163955672
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline
CID 155485478

Frequently Asked Questions

What is the IUPAC name of 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine?
The IUPAC name of 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine (CID 155485338) is 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine.
What is the SMILES notation for 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine?
The canonical SMILES for 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)c2c4ccccc4ccc2n3-c2nc(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine?
The InChIKey is DIRCVKJBPIEWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4OS/c1-3-15-36(16-4-1)57(37-17-5-2-6-18-37)38-26-29-44-43(32-38)49-39-19-9-7-13-33(39)24-28-45(49)58(44)54-55-51(53-52(56-54)42-21-11-12-22-48(42)60-53)35-23-27-41-47(31-35)59-46-30-25-34-14-8-10-20-40(34)50(41)46/h1-32H.
What are the key properties of 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine?
7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine has a molecular weight of 784.94 g/mol, XLogP of 15.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine is sourced from PubChem (CID 155485338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).