4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

C56H32N4OS — CID 167138101

IUPAC4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c7cccc8c7c(cc5n6-c5ccccc5)-c5ccccc5S8)ccc43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32N4OS/c1-3-14-33(15-4-1)53-55-54(39-20-8-11-23-48(39)61-55)58-56(57-53)60-44-22-10-7-18-37(44)41-30-34(26-28-45(41)60)35-27-29-46-43(31-35)51-40-21-13-25-50-52(40)42(38-19-9-12-24-49(38)62-50)32-47(51)59(46)36-16-5-2-6-17-36/h1-32H
InChIKeyPXJWYKBHTDIWNH-UHFFFAOYSA-N
MW808.97 g/mol
LogP15.19
Rot. Bonds4

About 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 167138101) has the molecular formula C56H32N4OS and a molecular weight of 808.97 g/mol. Its IUPAC name is 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID167138101
Molecular FormulaC56H32N4OS
Molecular Weight808.97 g/mol
Exact Mass808.23
IUPAC Name4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c7cccc8c7c(cc5n6-c5ccccc5)-c5ccccc5S8)ccc43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32N4OS/c1-3-14-33(15-4-1)53-55-54(39-20-8-11-23-48(39)61-55)58-56(57-53)60-44-22-10-7-18-37(44)41-30-34(26-28-45(41)60)35-27-29-46-43(31-35)51-40-21-13-25-50-52(40)42(38-19-9-12-24-49(38)62-50)32-47(51)59(46)36-16-5-2-6-17-36/h1-32H
InChIKeyPXJWYKBHTDIWNH-UHFFFAOYSA-N
XLogP15.19
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.97
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

21-phenyl-17-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 170448367
17-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 170448366
4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
4-phenyl-2-[2-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158384659
2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 134404093
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592678
21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
CID 167137882
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163664957
3-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 138475060
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391769

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 167138101) is 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c7cccc8c7c(cc5n6-c5ccccc5)-c5ccccc5S8)ccc43)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is PXJWYKBHTDIWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4OS/c1-3-14-33(15-4-1)53-55-54(39-20-8-11-23-48(39)61-55)58-56(57-53)60-44-22-10-7-18-37(44)41-30-34(26-28-45(41)60)35-27-29-46-43(31-35)51-40-21-13-25-50-52(40)42(38-19-9-12-24-49(38)62-50)32-47(51)59(46)36-16-5-2-6-17-36/h1-32H.
What are the key properties of 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 808.97 g/mol, XLogP of 15.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 167138101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).