17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C34H21N5 — CID 71108800

IUPAC17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4nc5c6cnccc6c6ccccc6n5c4c3)n2)cc1
InChIInChI=1S/C34H21N5/c1-3-9-22(10-4-1)29-20-30(23-11-5-2-6-12-23)37-33(36-29)24-15-16-28-32(19-24)39-31-14-8-7-13-26(31)25-17-18-35-21-27(25)34(39)38-28/h1-21H
InChIKeyYRKTYSCDKOYXDU-UHFFFAOYSA-N
MW499.58 g/mol
LogP7.98
Rot. Bonds3

About 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 71108800) has the molecular formula C34H21N5 and a molecular weight of 499.58 g/mol. Its IUPAC name is 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID71108800
Molecular FormulaC34H21N5
Molecular Weight499.58 g/mol
Exact Mass499.18
IUPAC Name17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4nc5c6cnccc6c6ccccc6n5c4c3)n2)cc1
InChIInChI=1S/C34H21N5/c1-3-9-22(10-4-1)29-20-30(23-11-5-2-6-12-23)37-33(36-29)24-15-16-28-32(19-24)39-31-14-8-7-13-26(31)25-17-18-35-21-27(25)34(39)38-28/h1-21H
InChIKeyYRKTYSCDKOYXDU-UHFFFAOYSA-N
XLogP7.98
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene
CID 163695553
4-[4-(4-phenylphenyl)phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 58038243
9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyrido[3,4-b]indol-9-ylphenyl]pyrido[3,4-b]indole
CID 163771254
8-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]pyrido[4,3-b]indole
CID 135252602
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]pyrido[3,4-b]indole;9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 159798097
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene
CID 118331087
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-pyridin-3-yl-selanylidene-λ5-phosphane
CID 154586533
4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758840
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 121474863
26-(2,6-diphenylpyrimidin-4-yl)-3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432978

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 71108800) is 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4nc5c6cnccc6c6ccccc6n5c4c3)n2)cc1.
What is the InChIKey of 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is YRKTYSCDKOYXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N5/c1-3-9-22(10-4-1)29-20-30(23-11-5-2-6-12-23)37-33(36-29)24-15-16-28-32(19-24)39-31-14-8-7-13-26(31)25-17-18-35-21-27(25)34(39)38-28/h1-21H.
What are the key properties of 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 499.58 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4,6-diphenylpyrimidin-2-yl)-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 71108800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).