28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene

C42H28N2 — CID 147742217

IUPAC28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene
SMILESCC1(C)c2cc3cc(-c4ccccc4-c4cccnc4)ccc3cc2-c2c1n1c3ccccc3c3c4ccccc4cc2c31
InChIInChI=1S/C42H28N2/c1-42(2)36-23-29-20-27(30-12-5-6-13-31(30)28-11-9-19-43-24-28)18-17-25(29)21-34(36)39-35-22-26-10-3-4-14-32(26)38-33-15-7-8-16-37(33)44(40(35)38)41(39)42/h3-24H,1-2H3
InChIKeyHAOBYHROQLHVRH-UHFFFAOYSA-N
MW560.70 g/mol
LogP11.03
Rot. Bonds2

About 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene

28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene (PubChem CID 147742217) has the molecular formula C42H28N2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene.

Molecular Properties

Compound Name28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene
PubChem CID147742217
Molecular FormulaC42H28N2
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene
SMILESCC1(C)c2cc3cc(-c4ccccc4-c4cccnc4)ccc3cc2-c2c1n1c3ccccc3c3c4ccccc4cc2c31
InChIInChI=1S/C42H28N2/c1-42(2)36-23-29-20-27(30-12-5-6-13-31(30)28-11-9-19-43-24-28)18-17-25(29)21-34(36)39-35-22-26-10-3-4-14-32(26)38-33-15-7-8-16-37(33)44(40(35)38)41(39)42/h3-24H,1-2H3
InChIKeyHAOBYHROQLHVRH-UHFFFAOYSA-N
XLogP11.03
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene with MolForge

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Related Compounds

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9-(9,9-dimethylfluoren-2-yl)-10-phenanthren-9-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;3-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]pyridine;9-naphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
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CID 58569156

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene?
The IUPAC name of 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene (CID 147742217) is 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene.
What is the SMILES notation for 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene?
The canonical SMILES for 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene is CC1(C)c2cc3cc(-c4ccccc4-c4cccnc4)ccc3cc2-c2c1n1c3ccccc3c3c4ccccc4cc2c31.
What is the InChIKey of 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene?
The InChIKey is HAOBYHROQLHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2/c1-42(2)36-23-29-20-27(30-12-5-6-13-31(30)28-11-9-19-43-24-28)18-17-25(29)21-34(36)39-35-22-26-10-3-4-14-32(26)38-33-15-7-8-16-37(33)44(40(35)38)41(39)42/h3-24H,1-2H3.
What are the key properties of 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene?
28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene has a molecular weight of 560.70 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28,28-dimethyl-23-(2-pyridin-3-ylphenyl)-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.018,27.020,25]triaconta-2,4,6,8(30),9,11,13,15,17(29),18(27),19,21,23,25-tetradecaene is sourced from PubChem (CID 147742217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).