24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene

C46H28N2S — CID 148809117

IUPAC24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6c7c8ccccc8c8ccccc8c7n(-c7ccccc7)c6c5c4)ccc32)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-31(14-4-1)47-40-22-12-11-19-35(40)38-27-29(23-25-41(38)47)30-24-26-42-39(28-30)45-46(49-42)43-36-20-9-7-17-33(36)34-18-8-10-21-37(34)44(43)48(45)32-15-5-2-6-16-32/h1-28H
InChIKeyOPNZNTGULIOXAD-UHFFFAOYSA-N
MW640.81 g/mol
LogP13.07
Rot. Bonds3

About 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene

24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene (PubChem CID 148809117) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
PubChem CID148809117
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6c7c8ccccc8c8ccccc8c7n(-c7ccccc7)c6c5c4)ccc32)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-31(14-4-1)47-40-22-12-11-19-35(40)38-27-29(23-25-41(38)47)30-24-26-42-39(28-30)45-46(49-42)43-36-20-9-7-17-33(36)34-18-8-10-21-37(34)44(43)48(45)32-15-5-2-6-16-32/h1-28H
InChIKeyOPNZNTGULIOXAD-UHFFFAOYSA-N
XLogP13.07
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172
12-phenyl-18-[4-(9-phenylcarbazol-3-yl)phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286512
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
12-phenyl-5-[3-[8-[8-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-2-yl]phenyl]indolo[3,2-c]carbazole
CID 118041194
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
9-phenyl-3-[10-[4-[8-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]dibenzothiophen-4-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-17-yl]anthracen-9-yl]carbazole
CID 135219107
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530394
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390

Frequently Asked Questions

What is the IUPAC name of 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The IUPAC name of 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene (CID 148809117) is 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The canonical SMILES for 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6c7c8ccccc8c8ccccc8c7n(-c7ccccc7)c6c5c4)ccc32)cc1.
What is the InChIKey of 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The InChIKey is OPNZNTGULIOXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-13-31(14-4-1)47-40-22-12-11-19-35(40)38-27-29(23-25-41(38)47)30-24-26-42-39(28-30)45-46(49-42)43-36-20-9-7-17-33(36)34-18-8-10-21-37(34)44(43)48(45)32-15-5-2-6-16-32/h1-28H.
What are the key properties of 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene has a molecular weight of 640.81 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 148809117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).