22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

C46H24N6S — CID 90250087

IUPAC22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccncc4c4cc(-n5c6ccc7ccc8sc9ccc%10ccc5c5c%10c9c8c7c56)ccc43)n2)cc1
InChIInChI=1S/C46H24N6S/c1-3-7-27(8-4-1)44-48-45(28-9-5-2-6-10-28)50-46(49-44)52-32-18-15-29(23-30(32)31-24-47-22-21-33(31)52)51-34-16-11-25-13-19-36-42-38(25)40(34)41-35(51)17-12-26-14-20-37(53-36)43(42)39(26)41/h1-24H
InChIKeyLEDNRPRFXRCFFD-UHFFFAOYSA-N
MW692.81 g/mol
LogP11.78
Rot. Bonds4

About 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (PubChem CID 90250087) has the molecular formula C46H24N6S and a molecular weight of 692.81 g/mol. Its IUPAC name is 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

Molecular Properties

Compound Name22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
PubChem CID90250087
Molecular FormulaC46H24N6S
Molecular Weight692.81 g/mol
Exact Mass692.18
IUPAC Name22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccncc4c4cc(-n5c6ccc7ccc8sc9ccc%10ccc5c5c%10c9c8c7c56)ccc43)n2)cc1
InChIInChI=1S/C46H24N6S/c1-3-7-27(8-4-1)44-48-45(28-9-5-2-6-10-28)50-46(49-44)52-32-18-15-29(23-30(32)31-24-47-22-21-33(31)52)51-34-16-11-25-13-19-36-42-38(25)40(34)41-35(51)17-12-26-14-20-37(53-36)43(42)39(26)41/h1-24H
InChIKeyLEDNRPRFXRCFFD-UHFFFAOYSA-N
XLogP11.78
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene with MolForge

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Related Compounds

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9-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-18-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,34.022,27.028,33]pentatriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21(34),22,24,26,28,30,32-hexadecaene
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23-[4-(4-Fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545707
9-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene
CID 118634449

Frequently Asked Questions

What is the IUPAC name of 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The IUPAC name of 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (CID 90250087) is 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.
What is the SMILES notation for 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The canonical SMILES for 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccncc4c4cc(-n5c6ccc7ccc8sc9ccc%10ccc5c5c%10c9c8c7c56)ccc43)n2)cc1.
What is the InChIKey of 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The InChIKey is LEDNRPRFXRCFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N6S/c1-3-7-27(8-4-1)44-48-45(28-9-5-2-6-10-28)50-46(49-44)52-32-18-15-29(23-30(32)31-24-47-22-21-33(31)52)51-34-16-11-25-13-19-36-42-38(25)40(34)41-35(51)17-12-26-14-20-37(53-36)43(42)39(26)41/h1-24H.
What are the key properties of 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene has a molecular weight of 692.81 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indol-8-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is sourced from PubChem (CID 90250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).