3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C45H31N3 — CID 130452314

IUPAC3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1c(c3ccccc23)c2ccccc2n1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C45H31N3/c1-45(2)35-26-25-28-15-9-10-20-31(28)40(35)41-33-22-12-11-21-32(33)39-34-23-13-14-24-38(34)48(43(39)42(41)45)44-46-36(29-16-5-3-6-17-29)27-37(47-44)30-18-7-4-8-19-30/h3-27H,1-2H3
InChIKeyLEJLADBLLFQDLX-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.52
Rot. Bonds3

About 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 130452314) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID130452314
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1c(c3ccccc23)c2ccccc2n1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C45H31N3/c1-45(2)35-26-25-28-15-9-10-20-31(28)40(35)41-33-22-12-11-21-32(33)39-34-23-13-14-24-38(34)48(43(39)42(41)45)44-46-36(29-16-5-3-6-17-29)27-37(47-44)30-18-7-4-8-19-30/h3-27H,1-2H3
InChIKeyLEJLADBLLFQDLX-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 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

9-(4,6-diphenylpyrimidin-2-yl)-24,24-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122464817
18-(4,6-diphenylpyrimidin-2-yl)-9,9,21,21-tetramethyl-18-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 118635525
9-(4,6-diphenylpyrimidin-2-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 118635582
9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24,24-dimethyl-3-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;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 158552177
24,24-dimethyl-3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-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
CID 146741205
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-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
CID 118488652
9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361300
5-(4,6-diphenylpyrimidin-2-yl)-30,30-dimethyl-5-azaoctacyclo[19.7.1.113,16.02,14.04,12.06,11.015,20.025,29]triaconta-1(28),2,4(12),6,8,10,13,15(20),16,18,21,23,25(29),26-tetradecaene
CID 164840666
3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-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-24,9'-fluorene]
CID 138731734
11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazole;22-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24,24-dimethyl-3-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;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 161308856
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane
CID 142569829
5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 66805080

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 130452314) is 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is CC1(C)c2ccc3ccccc3c2-c2c1c1c(c3ccccc23)c2ccccc2n1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is LEJLADBLLFQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-45(2)35-26-25-28-15-9-10-20-31(28)40(35)41-33-22-12-11-21-32(33)39-34-23-13-14-24-38(34)48(43(39)42(41)45)44-46-36(29-16-5-3-6-17-29)27-37(47-44)30-18-7-4-8-19-30/h3-27H,1-2H3.
What are the key properties of 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-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 3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 130452314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).