21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene

C41H24N4S — CID 135232303

IUPAC21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(ccc43)c3ccccc3c3c4ccccc4sc35)n2)cc1
InChIInChI=1S/C41H24N4S/c1-3-13-25(14-4-1)39-42-40(26-15-5-2-6-16-26)44-41(43-39)45-32-21-11-9-19-30(32)36-33(45)24-23-29-27-17-7-8-18-28(27)35-31-20-10-12-22-34(31)46-38(35)37(29)36/h1-24H
InChIKeyRSXRBZADNOVONX-UHFFFAOYSA-N
MW604.74 g/mol
LogP10.98
Rot. Bonds3

About 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene

21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene (PubChem CID 135232303) has the molecular formula C41H24N4S and a molecular weight of 604.74 g/mol. Its IUPAC name is 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene.

Molecular Properties

Compound Name21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
PubChem CID135232303
Molecular FormulaC41H24N4S
Molecular Weight604.74 g/mol
Exact Mass604.17
IUPAC Name21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(ccc43)c3ccccc3c3c4ccccc4sc35)n2)cc1
InChIInChI=1S/C41H24N4S/c1-3-13-25(14-4-1)39-42-40(26-15-5-2-6-16-26)44-41(43-39)45-32-21-11-9-19-30(32)36-33(45)24-23-29-27-17-7-8-18-28(27)35-31-20-10-12-22-34(31)46-38(35)37(29)36/h1-24H
InChIKeyRSXRBZADNOVONX-UHFFFAOYSA-N
XLogP10.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene with MolForge

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Related Compounds

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
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-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 118635110
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
9-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155485246
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
CID 146610436
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-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 118634947
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-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(23),19,21-undecaene
CID 155335491
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-1,29-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.024,38.025,37.028,36.030,35]nonatriaconta-2(7),3,5,8(13),9,11,14,16,18,20(38),21,23,25(37),26,28(36),30,32,34-octadecaene
CID 139575166
9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014738
25-[3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxo-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl]phenyl]phenyl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-one
CID 137401805
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,24-dithia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118301265
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024

Frequently Asked Questions

What is the IUPAC name of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
The IUPAC name of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene (CID 135232303) is 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene.
What is the SMILES notation for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
The canonical SMILES for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(ccc43)c3ccccc3c3c4ccccc4sc35)n2)cc1.
What is the InChIKey of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
The InChIKey is RSXRBZADNOVONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4S/c1-3-13-25(14-4-1)39-42-40(26-15-5-2-6-16-26)44-41(43-39)45-32-21-11-9-19-30(32)36-33(45)24-23-29-27-17-7-8-18-28(27)35-31-20-10-12-22-34(31)46-38(35)37(29)36/h1-24H.
What are the key properties of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene has a molecular weight of 604.74 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 135232303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).