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

C42H26N3S+ — CID 123444324

IUPAC4-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
SMILESC1=CC2=[N+](c3ccccc3)c3ccccc3N3c4c(ccc5c6ccccc6n(-c6ccc7sc8ccccc8c7c6)c45)C(=C1)C23
InChIInChI=1S/C42H26N3S/c1-2-11-26(12-3-1)43-35-17-7-8-18-36(35)45-40-30(15-10-19-37(40)43)32-23-22-31-28-13-4-6-16-34(28)44(41(31)42(32)45)27-21-24-39-33(25-27)29-14-5-9-20-38(29)46-39/h1-25,40H/q+1
InChIKeyJVJRQYTUCMHBOP-UHFFFAOYSA-N
MW604.76 g/mol
LogP10.91
Rot. Bonds2

About 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

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 (PubChem CID 123444324) has the molecular formula C42H26N3S+ and a molecular weight of 604.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID123444324
Molecular FormulaC42H26N3S+
Molecular Weight604.76 g/mol
Exact Mass604.18
IUPAC Name4-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
SMILESC1=CC2=[N+](c3ccccc3)c3ccccc3N3c4c(ccc5c6ccccc6n(-c6ccc7sc8ccccc8c7c6)c45)C(=C1)C23
InChIInChI=1S/C42H26N3S/c1-2-11-26(12-3-1)43-35-17-7-8-18-36(35)45-40-30(15-10-19-37(40)43)32-23-22-31-28-13-4-6-16-34(28)44(41(31)42(32)45)27-21-24-39-33(25-27)29-14-5-9-20-38(29)46-39/h1-25,40H/q+1
InChIKeyJVJRQYTUCMHBOP-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 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 with MolForge

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Related Compounds

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CID 123834691
5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
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5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
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9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 154012217
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
12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
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6-(9-dibenzothiophen-2-ylcarbazol-3-yl)-1-phenyl-9-(2-phenylphenyl)carbazole
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9-(27-carbazol-9-yl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl)carbazole
CID 90347227
8-dibenzothiophen-2-yl-5-triphenylen-2-ylphenanthridin-6-one
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9-(7-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170278398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=[N+](c3ccccc3)c3ccccc3N3c4c(ccc5c6ccccc6n(-c6ccc7sc8ccccc8c7c6)c45)C(=C1)C23.
What is the InChIKey of 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?
The InChIKey is JVJRQYTUCMHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N3S/c1-2-11-26(12-3-1)43-35-17-7-8-18-36(35)45-40-30(15-10-19-37(40)43)32-23-22-31-28-13-4-6-16-34(28)44(41(31)42(32)45)27-21-24-39-33(25-27)29-14-5-9-20-38(29)46-39/h1-25,40H/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 123444324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).