2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine

C54H33N3S — CID 170722417

IUPAC2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(C56c7ccccc7C(c7ccccc7)(c7ccccc75)c5ccccc56)c5c(n4)sc4ccccc45)ccc32)cc1
InChIInChI=1S/C54H33N3S/c1-3-17-35(18-4-1)53-40-23-9-12-26-43(40)54(44-27-13-10-24-41(44)53,45-28-14-11-25-42(45)53)50-49-38-22-8-16-30-48(38)58-52(49)56-51(55-50)34-31-32-47-39(33-34)37-21-7-15-29-46(37)57(47)36-19-5-2-6-20-36/h1-33H
InChIKeyLOVRMQGLXALPQH-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.00
Rot. Bonds4

About 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine

2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 170722417) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID170722417
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(C56c7ccccc7C(c7ccccc7)(c7ccccc75)c5ccccc56)c5c(n4)sc4ccccc45)ccc32)cc1
InChIInChI=1S/C54H33N3S/c1-3-17-35(18-4-1)53-40-23-9-12-26-43(40)54(44-27-13-10-24-41(44)53,45-28-14-11-25-42(45)53)50-49-38-22-8-16-30-48(38)58-52(49)56-51(55-50)34-31-32-47-39(33-34)37-21-7-15-29-46(37)57(47)36-19-5-2-6-20-36/h1-33H
InChIKeyLOVRMQGLXALPQH-UHFFFAOYSA-N
XLogP13.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 118551561
22-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621781
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
2-phenyl-4-[4-(14-phenyl-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)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-9-thia-11,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170064208
3-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768079
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602021
9-phenyl-3-[4-phenyl-6-(8-phenyldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 163512254
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 118507992

Frequently Asked Questions

What is the IUPAC name of 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 170722417) is 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4nc(C56c7ccccc7C(c7ccccc7)(c7ccccc75)c5ccccc56)c5c(n4)sc4ccccc45)ccc32)cc1.
What is the InChIKey of 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is LOVRMQGLXALPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-3-17-35(18-4-1)53-40-23-9-12-26-43(40)54(44-27-13-10-24-41(44)53,45-28-14-11-25-42(45)53)50-49-38-22-8-16-30-48(38)58-52(49)56-51(55-50)34-31-32-47-39(33-34)37-21-7-15-29-46(37)57(47)36-19-5-2-6-20-36/h1-33H.
What are the key properties of 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 755.95 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenylcarbazol-3-yl)-4-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 170722417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).