20-(3,5-diphenylphenyl)-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

C42H29N2S+ — CID 123437961

IUPAC20-(3,5-diphenylphenyl)-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
SMILESC1=CC2=C3CC4=C(C=C3SC2C=C1)C1=CC=CC2=[N+](c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3ccccc3N4C12
InChIInChI=1S/C42H29N2S/c1-3-12-27(13-4-1)29-22-30(28-14-5-2-6-15-28)24-31(23-29)43-36-18-8-9-19-37(36)44-39-25-35-32-16-7-10-21-40(32)45-41(35)26-34(39)33-17-11-20-38(43)42(33)44/h1-24,26,40,42H,25H2/q+1
InChIKeyWTLBTXRIBHLSNP-UHFFFAOYSA-N
MW593.78 g/mol
LogP10.07
Rot. Bonds3

About 20-(3,5-diphenylphenyl)-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

20-(3,5-diphenylphenyl)-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 (PubChem CID 123437961) has the molecular formula C42H29N2S+ and a molecular weight of 593.78 g/mol. Its IUPAC name is 20-(3,5-diphenylphenyl)-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.

Molecular Properties

Compound Name20-(3,5-diphenylphenyl)-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
PubChem CID123437961
Molecular FormulaC42H29N2S+
Molecular Weight593.78 g/mol
Exact Mass593.20
IUPAC Name20-(3,5-diphenylphenyl)-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
SMILESC1=CC2=C3CC4=C(C=C3SC2C=C1)C1=CC=CC2=[N+](c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3ccccc3N4C12
InChIInChI=1S/C42H29N2S/c1-3-12-27(13-4-1)29-22-30(28-14-5-2-6-15-28)24-31(23-29)43-36-18-8-9-19-37(36)44-39-25-35-32-16-7-10-21-40(32)45-41(35)26-34(39)33-17-11-20-38(43)42(33)44/h1-24,26,40,42H,25H2/q+1
InChIKeyWTLBTXRIBHLSNP-UHFFFAOYSA-N
XLogP10.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-(3,5-diphenylphenyl)-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 with MolForge

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Related Compounds

20-(4,6-diphenylpyrimidin-2-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 123548729
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
20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-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 123355268
11-(4-carbazol-9-ylphenyl)-20-phenyl-1,11-diaza-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 123598848
13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene
CID 123209331
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
10-carbazol-9-yl-13-(3,5-diphenylphenyl)-1,16-diaza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12,14(19),15,17-nonaene
CID 123774626
22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene
CID 123458520
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
5aH-indeno[1,2-b][1]benzothiole
CID 54058656
22-dibenzofuran-4-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene
CID 123533052
17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene
CID 174068870

Frequently Asked Questions

What is the IUPAC name of 20-(3,5-diphenylphenyl)-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?
The IUPAC name of 20-(3,5-diphenylphenyl)-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 123437961) is 20-(3,5-diphenylphenyl)-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.
What is the SMILES notation for 20-(3,5-diphenylphenyl)-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?
The canonical SMILES for 20-(3,5-diphenylphenyl)-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 is C1=CC2=C3CC4=C(C=C3SC2C=C1)C1=CC=CC2=[N+](c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3ccccc3N4C12.
What is the InChIKey of 20-(3,5-diphenylphenyl)-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?
The InChIKey is WTLBTXRIBHLSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N2S/c1-3-12-27(13-4-1)29-22-30(28-14-5-2-6-15-28)24-31(23-29)43-36-18-8-9-19-37(36)44-39-25-35-32-16-7-10-21-40(32)45-41(35)26-34(39)33-17-11-20-38(43)42(33)44/h1-24,26,40,42H,25H2/q+1.
What are the key properties of 20-(3,5-diphenylphenyl)-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?
20-(3,5-diphenylphenyl)-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 has a molecular weight of 593.78 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3,5-diphenylphenyl)-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 is sourced from PubChem (CID 123437961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).