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

C47H31N3 — CID 164840666

IUPAC5-(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
SMILESCC1(C)c2cccc3c2-c2c(cc4c(c21)c1ccccc1n4-c1nc(-c2ccccc2)cc(-c2ccccc2)n1)-c1cccc2cccc-3c12
InChIInChI=1S/C47H31N3/c1-47(2)36-24-13-23-32-31-21-11-18-30-19-12-22-33(41(30)31)35-26-40-43(45(47)44(35)42(32)36)34-20-9-10-25-39(34)50(40)46-48-37(28-14-5-3-6-15-28)27-38(49-46)29-16-7-4-8-17-29/h3-27H,1-2H3
InChIKeyYIEJOSJUQQJARJ-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.01
Rot. Bonds3

About 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

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 (PubChem CID 164840666) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID164840666
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name5-(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
SMILESCC1(C)c2cccc3c2-c2c(cc4c(c21)c1ccccc1n4-c1nc(-c2ccccc2)cc(-c2ccccc2)n1)-c1cccc2cccc-3c12
InChIInChI=1S/C47H31N3/c1-47(2)36-24-13-23-32-31-21-11-18-30-19-12-22-33(41(30)31)35-26-40-43(45(47)44(35)42(32)36)34-20-9-10-25-39(34)50(40)46-48-37(28-14-5-3-6-15-28)27-38(49-46)29-16-7-4-8-17-29/h3-27H,1-2H3
InChIKeyYIEJOSJUQQJARJ-UHFFFAOYSA-N
XLogP12.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 66805080
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-(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
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
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
8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-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 134517160
18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-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 118635510
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-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 118635513
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
9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 89017184
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 129312019

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cccc3c2-c2c(cc4c(c21)c1ccccc1n4-c1nc(-c2ccccc2)cc(-c2ccccc2)n1)-c1cccc2cccc-3c12.
What is the InChIKey of 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?
The InChIKey is YIEJOSJUQQJARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-47(2)36-24-13-23-32-31-21-11-18-30-19-12-22-33(41(30)31)35-26-40-43(45(47)44(35)42(32)36)34-20-9-10-25-39(34)50(40)46-48-37(28-14-5-3-6-15-28)27-38(49-46)29-16-7-4-8-17-29/h3-27H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 637.79 g/mol, XLogP of 12.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164840666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).