12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C42H25N5S — CID 156515191

IUPAC12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6sc5c5nc6c7ccccc7ccc6n45)cc3)n2)cc1
InChIInChI=1S/C42H25N5S/c1-3-12-28(13-4-1)39-44-40(29-14-5-2-6-15-29)46-41(45-39)30-21-19-27(20-22-30)35-25-33-32-17-9-10-18-36(32)48-38(33)42-43-37-31-16-8-7-11-26(31)23-24-34(37)47(35)42/h1-25H
InChIKeyHPSBLLNYHBEGIK-UHFFFAOYSA-N
MW631.76 g/mol
LogP10.86
Rot. Bonds4

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 156515191) has the molecular formula C42H25N5S and a molecular weight of 631.76 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
PubChem CID156515191
Molecular FormulaC42H25N5S
Molecular Weight631.76 g/mol
Exact Mass631.18
IUPAC Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6sc5c5nc6c7ccccc7ccc6n45)cc3)n2)cc1
InChIInChI=1S/C42H25N5S/c1-3-12-28(13-4-1)39-44-40(29-14-5-2-6-15-29)46-41(45-39)30-21-19-27(20-22-30)35-25-33-32-17-9-10-18-36(32)48-38(33)42-43-37-31-16-8-7-11-26(31)23-24-34(37)47(35)42/h1-25H
InChIKeyHPSBLLNYHBEGIK-UHFFFAOYSA-N
XLogP10.86
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515205
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515188
4-(3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-12-yl)phenol
CID 156501500
16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515049
[4-(3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-12-yl)phenyl] trifluoromethanesulfonate
CID 156501525
16-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514864
15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 156514963
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
CID 156515234
16-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514716
3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515192
12-[4-(2,4,6,8-tetramethyl-10H-benzo[b][1]benzoborinin-5-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 163889336
16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514910

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 156515191) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6sc5c5nc6c7ccccc7ccc6n45)cc3)n2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
The InChIKey is HPSBLLNYHBEGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5S/c1-3-12-28(13-4-1)39-44-40(29-14-5-2-6-15-29)46-41(45-39)30-21-19-27(20-22-30)35-25-33-32-17-9-10-18-36(32)48-38(33)42-43-37-31-16-8-7-11-26(31)23-24-34(37)47(35)42/h1-25H.
What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 631.76 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 156515191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).