20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene

C42H26N3S+ — CID 123680558

IUPAC20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene
SMILESC1=CC2=[N+](c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc3N3c4c(ccc5c4sc4ccccc45)C(=C1)C23
InChIInChI=1S/C42H26N3S/c1-2-11-26(12-3-1)43-34-16-6-4-13-28(34)33-25-27(21-24-35(33)43)44-36-17-7-8-18-37(36)45-40-30(15-10-19-38(40)44)31-22-23-32-29-14-5-9-20-39(29)46-42(32)41(31)45/h1-25,40H/q+1
InChIKeyWBQUHINQJZAYTO-UHFFFAOYSA-N
MW604.76 g/mol
LogP10.91
Rot. Bonds2

About 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene

20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene (PubChem CID 123680558) has the molecular formula C42H26N3S+ and a molecular weight of 604.76 g/mol. Its IUPAC name is 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene
PubChem CID123680558
Molecular FormulaC42H26N3S+
Molecular Weight604.76 g/mol
Exact Mass604.18
IUPAC Name20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene
SMILESC1=CC2=[N+](c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc3N3c4c(ccc5c4sc4ccccc45)C(=C1)C23
InChIInChI=1S/C42H26N3S/c1-2-11-26(12-3-1)43-34-16-6-4-13-28(34)33-25-27(21-24-35(33)43)44-36-17-7-8-18-37(36)45-40-30(15-10-19-38(40)44)31-22-23-32-29-14-5-9-20-39(29)46-42(32)41(31)45/h1-25,40H/q+1
InChIKeyWBQUHINQJZAYTO-UHFFFAOYSA-N
XLogP10.91
TPSA11.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

11-phenyl-22-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(26),2(14),3,5,7,9,12,16,18,20,22,24-dodecaene
CID 123834691
4-dibenzothiophen-2-yl-20-phenyl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene
CID 123444324
20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene
CID 123251991
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
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2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole
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20-hexa-1,3,5-trien-3-yl-4-pyridin-3-yl-1,4-diaza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene
CID 123235167
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
5-(4-dibenzothiophen-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;9-phenyl-3-triphenylen-2-ylcarbazole;9-(3-triphenylen-2-ylphenyl)carbazole
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dibenzothiophene;9-phenylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene (CID 123680558) is 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene is C1=CC2=[N+](c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc3N3c4c(ccc5c4sc4ccccc45)C(=C1)C23.
What is the InChIKey of 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene?
The InChIKey is WBQUHINQJZAYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N3S/c1-2-11-26(12-3-1)43-34-16-6-4-13-28(34)33-25-27(21-24-35(33)43)44-36-17-7-8-18-37(36)45-40-30(15-10-19-38(40)44)31-22-23-32-29-14-5-9-20-39(29)46-42(32)41(31)45/h1-25,40H/q+1.
What are the key properties of 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene?
20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene has a molecular weight of 604.76 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 123680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).