21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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

C38H27N3 — CID 118635849

IUPAC21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1cccnc1)c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C38H27N3/c1-38(2)29-19-9-6-16-26(29)32-33-27-17-7-10-20-30(27)40(24-13-4-3-5-14-24)36(33)34-28-18-8-11-21-31(28)41(37(34)35(32)38)25-15-12-22-39-23-25/h3-23H,1-2H3
InChIKeyZHWAZZQJRMCKHO-UHFFFAOYSA-N
MW525.66 g/mol
LogP9.58
Rot. Bonds2

About 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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

21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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 (PubChem CID 118635849) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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.

Molecular Properties

Compound Name21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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
PubChem CID118635849
Molecular FormulaC38H27N3
Molecular Weight525.66 g/mol
Exact Mass525.22
IUPAC Name21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1cccnc1)c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C38H27N3/c1-38(2)29-19-9-6-16-26(29)32-33-27-17-7-10-20-30(27)40(24-13-4-3-5-14-24)36(33)34-28-18-8-11-21-31(28)41(37(34)35(32)38)25-15-12-22-39-23-25/h3-23H,1-2H3
InChIKeyZHWAZZQJRMCKHO-UHFFFAOYSA-N
XLogP9.58
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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 with MolForge

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Related Compounds

21,21-dimethyl-9-pyridin-3-yl-18-oxa-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 118634714
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-phenyl-9,18-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 118635809
9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-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 118635824
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-9,18-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 118635822
18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-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 118635840
9,9,21,21-tetramethyl-18-(4-phenylphenyl)-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 118635504
9-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-21-phenyl-9,21-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 118635692
9-cyclohexa-2,4-dien-1-yl-21,21-dimethyl-18-phenyl-9,18-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 144725967
18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464173
24,24-dimethyl-3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-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 154593145
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-21-phenyl-9,21-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 118635681
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

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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?
The IUPAC name of 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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 118635849) is 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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.
What is the SMILES notation for 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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?
The canonical SMILES for 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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 is CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1cccnc1)c1c2c2ccccc2n1-c1ccccc1.
What is the InChIKey of 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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?
The InChIKey is ZHWAZZQJRMCKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3/c1-38(2)29-19-9-6-16-26(29)32-33-27-17-7-10-20-30(27)40(24-13-4-3-5-14-24)36(33)34-28-18-8-11-21-31(28)41(37(34)35(32)38)25-15-12-22-39-23-25/h3-23H,1-2H3.
What are the key properties of 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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?
21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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 has a molecular weight of 525.66 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-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 is sourced from PubChem (CID 118635849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).