9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C45H30N4 — CID 166702509

IUPAC9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(C2=NC(c3cccc(-c4ccccc4)c3)N=C(n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)N2)cc1
InChIInChI=1S/C45H30N4/c1-3-14-29(15-4-1)32-19-13-20-33(28-32)44-46-43(31-17-5-2-6-18-31)47-45(48-44)49-39-25-12-11-24-38(39)41-40-34-21-8-7-16-30(34)26-27-36(40)35-22-9-10-23-37(35)42(41)49/h1-28,44H,(H,46,47,48)
InChIKeyQYNJKFVQRVPXBE-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.87
Rot. Bonds3

About 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 166702509) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID166702509
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(C2=NC(c3cccc(-c4ccccc4)c3)N=C(n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)N2)cc1
InChIInChI=1S/C45H30N4/c1-3-14-29(15-4-1)32-19-13-20-33(28-32)44-46-43(31-17-5-2-6-18-31)47-45(48-44)49-39-25-12-11-24-38(39)41-40-34-21-8-7-16-30(34)26-27-36(40)35-22-9-10-23-37(35)42(41)49/h1-28,44H,(H,46,47,48)
InChIKeyQYNJKFVQRVPXBE-UHFFFAOYSA-N
XLogP10.87
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163536905
12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166849708
9-naphthalen-1-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162926
5-(2,6-dinaphthalen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)-12-(4,6-dinaphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole
CID 89094821
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913921
7-(6-dibenzofuran-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 166915507
9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913879
12-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 144564741
9-[6-phenyl-4-(9-phenyldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazin-2-yl]carbazole
CID 174276647
12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166915678
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
4-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 142294091

Frequently Asked Questions

What is the IUPAC name of 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 166702509) is 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(C2=NC(c3cccc(-c4ccccc4)c3)N=C(n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)N2)cc1.
What is the InChIKey of 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is QYNJKFVQRVPXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-3-14-29(15-4-1)32-19-13-20-33(28-32)44-46-43(31-17-5-2-6-18-31)47-45(48-44)49-39-25-12-11-24-38(39)41-40-34-21-8-7-16-30(34)26-27-36(40)35-22-9-10-23-37(35)42(41)49/h1-28,44H,(H,46,47,48).
What are the key properties of 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 626.76 g/mol, XLogP of 10.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 166702509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).