3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C42H25N5S — CID 134361308

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)c3)n2)cc1
InChIInChI=1S/C42H25N5S/c1-3-13-26(14-4-1)40-44-41(27-15-5-2-6-16-27)46-42(45-40)28-17-11-18-29(25-28)47-33-22-12-24-43-37(33)36-31-20-8-7-19-30(31)35-32-21-9-10-23-34(32)48-39(35)38(36)47/h1-25H
InChIKeyCVCZONKXOVXAHJ-UHFFFAOYSA-N
MW631.76 g/mol
LogP10.89
Rot. Bonds4

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 134361308) has the molecular formula C42H25N5S and a molecular weight of 631.76 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
PubChem CID134361308
Molecular FormulaC42H25N5S
Molecular Weight631.76 g/mol
Exact Mass631.18
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)c3)n2)cc1
InChIInChI=1S/C42H25N5S/c1-3-13-26(14-4-1)40-44-41(27-15-5-2-6-16-27)46-42(45-40)28-17-11-18-29(25-28)47-33-22-12-24-43-37(33)36-31-20-8-7-19-30(31)35-32-21-9-10-23-34(32)48-39(35)38(36)47/h1-25H
InChIKeyCVCZONKXOVXAHJ-UHFFFAOYSA-N
XLogP10.89
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361310
12-[3-(4-phenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359175
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-dithia-5,7,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138639846
24-[3-(3-phenylphenyl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 155793719
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-thia-9,18,24,26-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640746
24-[3-[4-(3,5-diphenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(4-naphthalen-1-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(4-naphthalen-2-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159512254
4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 118634452
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;hydride
CID 161034662
6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163432035
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635318
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359106
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 134361308) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)c3)n2)cc1.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The InChIKey is CVCZONKXOVXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5S/c1-3-13-26(14-4-1)40-44-41(27-15-5-2-6-16-27)46-42(45-40)28-17-11-18-29(25-28)47-33-22-12-24-43-37(33)36-31-20-8-7-19-30(31)35-32-21-9-10-23-34(32)48-39(35)38(36)47/h1-25H.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 631.76 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134361308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).