5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine

C40H33N3 — CID 142352632

IUPAC5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
SMILESCC1(C)c2cc(-c3ccc4c(c3)C3=C(C(c5ccccc5)C4)C4CC4C=C3)ccc2N(c2ccccn2)c2ncccc21
InChIInChI=1S/C40H33N3/c1-40(2)34-11-8-20-42-39(34)43(37-12-6-7-19-41-37)36-18-16-27(24-35(36)40)26-13-14-28-22-32(25-9-4-3-5-10-25)38-30(31(28)21-26)17-15-29-23-33(29)38/h3-21,24,29,32-33H,22-23H2,1-2H3
InChIKeyHEJCVJUJRYJUSF-UHFFFAOYSA-N
MW555.73 g/mol
LogP9.55
Rot. Bonds3

About 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine

5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine (PubChem CID 142352632) has the molecular formula C40H33N3 and a molecular weight of 555.73 g/mol. Its IUPAC name is 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine.

Molecular Properties

Compound Name5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
PubChem CID142352632
Molecular FormulaC40H33N3
Molecular Weight555.73 g/mol
Exact Mass555.27
IUPAC Name5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
SMILESCC1(C)c2cc(-c3ccc4c(c3)C3=C(C(c5ccccc5)C4)C4CC4C=C3)ccc2N(c2ccccn2)c2ncccc21
InChIInChI=1S/C40H33N3/c1-40(2)34-11-8-20-42-39(34)43(37-12-6-7-19-41-37)36-18-16-27(24-35(36)40)26-13-14-28-22-32(25-9-4-3-5-10-25)38-30(31(28)21-26)17-15-29-23-33(29)38/h3-21,24,29,32-33H,22-23H2,1-2H3
InChIKeyHEJCVJUJRYJUSF-UHFFFAOYSA-N
XLogP9.55
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine with MolForge

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Related Compounds

5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
CID 142352643
9,9-dimethyl-2,7-diphenyl-10-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]acridine
CID 168750142
9,9-dimethyl-10-pyridin-2-ylacridin-3-ol
CID 118539200
N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine
CID 70885488
(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole
CID 170933694
7-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-9,9-dimethyl-2-phenyl-10-(4-pyridin-2-ylphenyl)-1,2-dihydroacridine
CID 145110372
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 118553245
8,8,14,14-tetramethyl-5,17-diphenyl-11-[4-[4-(8,8,14,14-tetramethyl-5,17-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330364
22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254777
5,5-dimethyl-10-[3-[2-(3-phenyl-9H-carbazol-1-yl)-1-(3-phenylphenyl)benzimidazol-4-yl]phenyl]benzo[b][1,8]naphthyridine
CID 176643463
N-[3-ethenyl-4,4-dimethyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-1-pyridin-2-ylquinolin-2-yl]methanimine
CID 142352589
2-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)-5-phenylquinolin-8-ol
CID 171580342

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
The IUPAC name of 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine (CID 142352632) is 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine.
What is the SMILES notation for 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
The canonical SMILES for 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine is CC1(C)c2cc(-c3ccc4c(c3)C3=C(C(c5ccccc5)C4)C4CC4C=C3)ccc2N(c2ccccn2)c2ncccc21.
What is the InChIKey of 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
The InChIKey is HEJCVJUJRYJUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3/c1-40(2)34-11-8-20-42-39(34)43(37-12-6-7-19-41-37)36-18-16-27(24-35(36)40)26-13-14-28-22-32(25-9-4-3-5-10-25)38-30(31(28)21-26)17-15-29-23-33(29)38/h3-21,24,29,32-33H,22-23H2,1-2H3.
What are the key properties of 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine has a molecular weight of 555.73 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-(2-phenyl-1a,2,3,9a-tetrahydro-1H-cyclopropa[a]phenanthren-6-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine is sourced from PubChem (CID 142352632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).