22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene

C38H21NS — CID 135130613

IUPAC22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(-n3c4cccc5ccc6ccc7sc8cccc3c8c7c6c54)ccc21
InChIInChI=1S/C38H21NS/c1-2-10-27-25(8-1)26-9-3-4-11-28(26)30-21-24(18-19-29(27)30)39-31-12-5-7-22-15-16-23-17-20-34-38(36(23)35(22)31)37-32(39)13-6-14-33(37)40-34/h1-21H
InChIKeyCERHQXDDOHPJKT-UHFFFAOYSA-N
MW523.66 g/mol
LogP11.20
Rot. Bonds1

About 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene

22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene (PubChem CID 135130613) has the molecular formula C38H21NS and a molecular weight of 523.66 g/mol. Its IUPAC name is 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene.

Molecular Properties

Compound Name22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene
PubChem CID135130613
Molecular FormulaC38H21NS
Molecular Weight523.66 g/mol
Exact Mass523.14
IUPAC Name22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(-n3c4cccc5ccc6ccc7sc8cccc3c8c7c6c54)ccc21
InChIInChI=1S/C38H21NS/c1-2-10-27-25(8-1)26-9-3-4-11-28(26)30-21-24(18-19-29(27)30)39-31-12-5-7-22-15-16-23-17-20-34-38(36(23)35(22)31)37-32(39)13-6-14-33(37)40-34/h1-21H
InChIKeyCERHQXDDOHPJKT-UHFFFAOYSA-N
XLogP11.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene with MolForge

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Related Compounds

21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene
CID 135130603
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589
N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine
CID 126683194
N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine
CID 165022485
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
12-[20-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaen-6-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 153303269
22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342497
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
3-carbazol-9-yl-9-[9-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-1-yl]carbazole
CID 176831685
3-carbazol-9-yl-9-[9-(8-carbazol-9-yldibenzothiophen-1-yl)carbazol-3-yl]carbazole
CID 176831748
7-dibenzothiophen-2-yl-9-methylbenzo[c]carbazole
CID 145362377

Frequently Asked Questions

What is the IUPAC name of 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene?
The IUPAC name of 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene (CID 135130613) is 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene.
What is the SMILES notation for 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene?
The canonical SMILES for 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene is c1ccc2c(c1)c1ccccc1c1cc(-n3c4cccc5ccc6ccc7sc8cccc3c8c7c6c54)ccc21.
What is the InChIKey of 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene?
The InChIKey is CERHQXDDOHPJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21NS/c1-2-10-27-25(8-1)26-9-3-4-11-28(26)30-21-24(18-19-29(27)30)39-31-12-5-7-22-15-16-23-17-20-34-38(36(23)35(22)31)37-32(39)13-6-14-33(37)40-34/h1-21H.
What are the key properties of 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene?
22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene has a molecular weight of 523.66 g/mol, XLogP of 11.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene is sourced from PubChem (CID 135130613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).