24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C40H24N2S2 — CID 174363311

IUPAC24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-n2c3c4ccccc4ccc3c3ccc4c5ccccc5n(-c5ccc6c(c5)Sc5ccccc5S6)c4c32)cc1
InChIInChI=1S/C40H24N2S2/c1-2-11-26(12-3-1)42-38-28-13-5-4-10-25(28)18-20-31(38)32-22-21-30-29-14-6-7-15-33(29)41(39(30)40(32)42)27-19-23-36-37(24-27)44-35-17-9-8-16-34(35)43-36/h1-24H
InChIKeyQFGMOMRPYIJPPZ-UHFFFAOYSA-N
MW596.78 g/mol
LogP11.65
Rot. Bonds2

About 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 174363311) has the molecular formula C40H24N2S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
PubChem CID174363311
Molecular FormulaC40H24N2S2
Molecular Weight596.78 g/mol
Exact Mass596.14
IUPAC Name24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-n2c3c4ccccc4ccc3c3ccc4c5ccccc5n(-c5ccc6c(c5)Sc5ccccc5S6)c4c32)cc1
InChIInChI=1S/C40H24N2S2/c1-2-11-26(12-3-1)42-38-28-13-5-4-10-25(28)18-20-31(38)32-22-21-30-29-14-6-7-15-33(29)41(39(30)40(32)42)27-19-23-36-37(24-27)44-35-17-9-8-16-34(35)43-36/h1-24H
InChIKeyQFGMOMRPYIJPPZ-UHFFFAOYSA-N
XLogP11.65
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

3,24-bis(4-phenylphenyl)-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 146253558
11-(6-chloronaphthalen-2-yl)benzo[a]carbazole
CID 167038091
24-phenyl-3-quinolin-6-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122465105
11-phenyl-2-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[a]carbazole
CID 177126789
12-phenyl-15-(9-phenylcarbazol-3-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122465510
11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole
CID 169073505
11-phenyl-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)benzo[a]carbazole
CID 170038500
12-phenyl-16-[3-(2-phenylphenyl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 155465610
11-phenyl-8-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[a]carbazole
CID 170039111
10-(9-naphthalen-2-ylcarbazol-3-yl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 134552566
3,24-diphenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122464954
14-phenyl-3-(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 154589079

Frequently Asked Questions

What is the IUPAC name of 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 174363311) is 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is c1ccc(-n2c3c4ccccc4ccc3c3ccc4c5ccccc5n(-c5ccc6c(c5)Sc5ccccc5S6)c4c32)cc1.
What is the InChIKey of 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The InChIKey is QFGMOMRPYIJPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S2/c1-2-11-26(12-3-1)42-38-28-13-5-4-10-25(28)18-20-31(38)32-22-21-30-29-14-6-7-15-33(29)41(39(30)40(32)42)27-19-23-36-37(24-27)44-35-17-9-8-16-34(35)43-36/h1-24H.
What are the key properties of 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 596.78 g/mol, XLogP of 11.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 174363311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).