19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene

C52H31N3S — CID 139337210

IUPAC19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc4c(nc32)sc2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3)cc24)cc1
InChIInChI=1S/C52H31N3S/c1-3-12-32(13-4-1)35-22-25-41-43(29-35)44-30-36(33-14-5-2-6-15-33)23-26-42(44)50-49(41)53-51-45-31-37(24-27-48(45)56-52(51)54-50)34-16-11-17-38(28-34)55-46-20-9-7-18-39(46)40-19-8-10-21-47(40)55/h1-31H
InChIKeyHGBMQYFPAZGXRG-UHFFFAOYSA-N
MW729.91 g/mol
LogP14.40
Rot. Bonds4

About 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene

19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene (PubChem CID 139337210) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
PubChem CID139337210
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC Name19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc4c(nc32)sc2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3)cc24)cc1
InChIInChI=1S/C52H31N3S/c1-3-12-32(13-4-1)35-22-25-41-43(29-35)44-30-36(33-14-5-2-6-15-33)23-26-42(44)50-49(41)53-51-45-31-37(24-27-48(45)56-52(51)54-50)34-16-11-17-38(28-34)55-46-20-9-7-18-39(46)40-19-8-10-21-47(40)55/h1-31H
InChIKeyHGBMQYFPAZGXRG-UHFFFAOYSA-N
XLogP14.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene with MolForge

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Related Compounds

8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271684
9-[3-(7-phenyltriphenylen-2-yl)phenyl]carbazole
CID 174278174
8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271411
7-(3-carbazol-9-ylphenyl)-10-phenylphenanthro[9,10-b]pyrazine
CID 88858520
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
9-(3-triphenylen-2-ylphenyl)carbazole
CID 88924379
3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600800
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3,6-diphenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole;3-phenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole
CID 160984322
3-(3-carbazol-9-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410317
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]carbazole
CID 165386024

Frequently Asked Questions

What is the IUPAC name of 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene?
The IUPAC name of 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene (CID 139337210) is 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene.
What is the SMILES notation for 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene?
The canonical SMILES for 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc4c(nc32)sc2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3)cc24)cc1.
What is the InChIKey of 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene?
The InChIKey is HGBMQYFPAZGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c1-3-12-32(13-4-1)35-22-25-41-43(29-35)44-30-36(33-14-5-2-6-15-33)23-26-42(44)50-49(41)53-51-45-31-37(24-27-48(45)56-52(51)54-50)34-16-11-17-38(28-34)55-46-20-9-7-18-39(46)40-19-8-10-21-47(40)55/h1-31H.
What are the key properties of 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene?
19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene has a molecular weight of 729.91 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene is sourced from PubChem (CID 139337210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).