5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

C53H33N5 — CID 118331051

IUPAC5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6cccnc6)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1
InChIInChI=1S/C53H33N5/c1-3-13-34(14-4-1)46-31-47(35-15-5-2-6-16-35)56-53(55-46)37-17-11-19-40(27-37)57-49-25-24-36(38-18-12-26-54-33-38)28-44(49)45-29-39-30-51-43-22-8-7-20-41(43)42-21-9-10-23-48(42)58(51)50(39)32-52(45)57/h1-33H
InChIKeyMBUSOQOWVVTMNC-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.35
Rot. Bonds5

About 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331051) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
PubChem CID118331051
Molecular FormulaC53H33N5
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6cccnc6)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1
InChIInChI=1S/C53H33N5/c1-3-13-34(14-4-1)46-31-47(35-15-5-2-6-16-35)56-53(55-46)37-17-11-19-40(27-37)57-49-25-24-36(38-18-12-26-54-33-38)28-44(49)45-29-39-30-51-43-22-8-7-20-41(43)42-21-9-10-23-48(42)58(51)50(39)32-52(45)57/h1-33H
InChIKeyMBUSOQOWVVTMNC-UHFFFAOYSA-N
XLogP13.35
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118331077
26-(3-pyridin-3-ylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432851
20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432112
9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118331056
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-10,22-diazahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
CID 122465672
9-[3-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632710
9-phenyl-3-[7-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 164843360
3-[9-[4-[2,6-bis[3-[2-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]carbazol-2-yl]-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole
CID 126630464
9-phenyl-3-[4-[2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]naphthalen-1-yl]carbazole
CID 163562263
bis(3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole);2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 157084696
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[3-(9-methylcarbazol-3-yl)phenyl]carbazole
CID 118149534

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (CID 118331051) is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6cccnc6)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1.
What is the InChIKey of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The InChIKey is MBUSOQOWVVTMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-3-13-34(14-4-1)46-31-47(35-15-5-2-6-16-35)56-53(55-46)37-17-11-19-40(27-37)57-49-25-24-36(38-18-12-26-54-33-38)28-44(49)45-29-39-30-51-43-22-8-7-20-41(43)42-21-9-10-23-48(42)58(51)50(39)32-52(45)57/h1-33H.
What are the key properties of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 739.88 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).