3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C41H25N5S — CID 118602430

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C41H25N5S/c1-4-14-26(15-5-1)38-42-39(27-16-6-2-7-17-27)44-41(43-38)46-33-22-12-10-20-29(33)30-24-25-32-35-31-21-11-13-23-34(31)45(28-18-8-3-9-19-28)40(35)47-37(32)36(30)46/h1-25H
InChIKeyFBAJITGDOLVQMT-UHFFFAOYSA-N
MW619.75 g/mol
LogP10.61
Rot. Bonds4

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 118602430) has the molecular formula C41H25N5S and a molecular weight of 619.75 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
PubChem CID118602430
Molecular FormulaC41H25N5S
Molecular Weight619.75 g/mol
Exact Mass619.18
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C41H25N5S/c1-4-14-26(15-5-1)38-42-39(27-16-6-2-7-17-27)44-41(43-38)46-33-22-12-10-20-29(33)30-24-25-32-35-31-21-11-13-23-34(31)45(28-18-8-3-9-19-28)40(35)47-37(32)36(30)46/h1-25H
InChIKeyFBAJITGDOLVQMT-UHFFFAOYSA-N
XLogP10.61
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene with MolForge

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Related Compounds

6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),21,23,25-tridecaene
CID 135232286
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 58142333
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-(3-phenylphenyl)-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 162701915
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
CID 122524170
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-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 162701882
21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602452
5,12-bis(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole sulfide
CID 158568390
12-(3-phenylphenyl)-18-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-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 162701651

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 118602430) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The InChIKey is FBAJITGDOLVQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S/c1-4-14-26(15-5-1)38-42-39(27-16-6-2-7-17-27)44-41(43-38)46-33-22-12-10-20-29(33)30-24-25-32-35-31-21-11-13-23-34(31)45(28-18-8-3-9-19-28)40(35)47-37(32)36(30)46/h1-25H.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 619.75 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 118602430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).