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

C50H28N4S2 — CID 126621781

IUPAC22-[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
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccc8c9ccccc9sc8c7cc65)c5c(n4)sc4ccccc45)ccc32)cc1
InChIInChI=1S/C50H28N4S2/c1-2-12-31(13-3-1)53-40-18-8-4-14-32(40)38-27-30(23-25-42(38)53)48-51-49(46-36-17-7-11-21-45(36)56-50(46)52-48)54-41-19-9-5-15-33(41)39-26-29-22-24-35-34-16-6-10-20-44(34)55-47(35)37(29)28-43(39)54/h1-28H
InChIKeyHCCSQNLGUHYOSD-UHFFFAOYSA-N
MW748.94 g/mol
LogP14.23
Rot. Bonds3

About 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

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 (PubChem CID 126621781) has the molecular formula C50H28N4S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-[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
PubChem CID126621781
Molecular FormulaC50H28N4S2
Molecular Weight748.94 g/mol
Exact Mass748.18
IUPAC Name22-[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
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccc8c9ccccc9sc8c7cc65)c5c(n4)sc4ccccc45)ccc32)cc1
InChIInChI=1S/C50H28N4S2/c1-2-12-31(13-3-1)53-40-18-8-4-14-32(40)38-27-30(23-25-42(38)53)48-51-49(46-36-17-7-11-21-45(36)56-50(46)52-48)54-41-19-9-5-15-33(41)39-26-29-22-24-35-34-16-6-10-20-44(34)55-47(35)37(29)28-43(39)54/h1-28H
InChIKeyHCCSQNLGUHYOSD-UHFFFAOYSA-N
XLogP14.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene
CID 126718205
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024
22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-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 126621770
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328170
22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-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;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-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;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-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 159762542
6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
CID 126501192
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
22-phenyl-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;sulfane
CID 145261554
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
11-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 134168992
4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 158875591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccc8c9ccccc9sc8c7cc65)c5c(n4)sc4ccccc45)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is HCCSQNLGUHYOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S2/c1-2-12-31(13-3-1)53-40-18-8-4-14-32(40)38-27-30(23-25-42(38)53)48-51-49(46-36-17-7-11-21-45(36)56-50(46)52-48)54-41-19-9-5-15-33(41)39-26-29-22-24-35-34-16-6-10-20-44(34)55-47(35)37(29)28-43(39)54/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 748.94 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126621781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).