13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

C45H31N3 — CID 134510147

IUPAC13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C45H31N3/c1-45(2)34-22-12-11-21-33(34)42-40-31(19-13-23-35(40)45)26-38-43(42)41-32-20-10-9-14-28(32)24-25-37(41)48(38)39-27-36(29-15-5-3-6-16-29)46-44(47-39)30-17-7-4-8-18-30/h3-27H,1-2H3
InChIKeyXGSPWYUXCXIYSY-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.52
Rot. Bonds3

About 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (PubChem CID 134510147) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
PubChem CID134510147
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C45H31N3/c1-45(2)34-22-12-11-21-33(34)42-40-31(19-13-23-35(40)45)26-38-43(42)41-32-20-10-9-14-28(32)24-25-37(41)48(38)39-27-36(29-15-5-3-6-16-29)46-44(47-39)30-17-7-4-8-18-30/h3-27H,1-2H3
InChIKeyXGSPWYUXCXIYSY-UHFFFAOYSA-N
XLogP11.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene with MolForge

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Related Compounds

13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510136
21,21-dimethyl-13-naphthalen-1-yl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510145
16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509965
16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134510012
9-(2,6-diphenylpyrimidin-4-yl)-18,18,21,21-tetramethyl-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 118635576
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510065
9-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]carbazole
CID 176793482
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510068
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 129290192
16-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509925
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-3-azaheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-1(28),2(14),4,6,8,10,12,15,17,19,22,24,26-tridecaene
CID 134510185
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-diazaheptacyclo[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 118635765

Frequently Asked Questions

What is the IUPAC name of 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
The IUPAC name of 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (CID 134510147) is 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.
What is the SMILES notation for 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
The canonical SMILES for 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2c3ccccc3ccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
The InChIKey is XGSPWYUXCXIYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-45(2)34-22-12-11-21-33(34)42-40-31(19-13-23-35(40)45)26-38-43(42)41-32-20-10-9-14-28(32)24-25-37(41)48(38)39-27-36(29-15-5-3-6-16-29)46-44(47-39)30-17-7-4-8-18-30/h3-27H,1-2H3.
What are the key properties of 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene has a molecular weight of 613.76 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 134510147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).