5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine

C45H35N3 — CID 142352643

IUPAC5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
SMILESCC1(C)c2cc(-c3ccc4c(c3)C3=C(CC=CC=C3)C4c3ccccc3)ccc2N(c2ccccn2)c2nccc(-c3ccccc3)c21
InChIInChI=1S/C45H35N3/c1-45(2)39-29-33(32-21-23-37-38(28-32)35-18-10-5-11-19-36(35)42(37)31-16-8-4-9-17-31)22-24-40(39)48(41-20-12-13-26-46-41)44-43(45)34(25-27-47-44)30-14-6-3-7-15-30/h3-18,20-29,42H,19H2,1-2H3
InChIKeyAJMWJUHUAJOQPN-UHFFFAOYSA-N
MW617.80 g/mol
LogP11.33
Rot. Bonds4

About 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine

5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine (PubChem CID 142352643) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine.

Molecular Properties

Compound Name5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
PubChem CID142352643
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
SMILESCC1(C)c2cc(-c3ccc4c(c3)C3=C(CC=CC=C3)C4c3ccccc3)ccc2N(c2ccccn2)c2nccc(-c3ccccc3)c21
InChIInChI=1S/C45H35N3/c1-45(2)39-29-33(32-21-23-37-38(28-32)35-18-10-5-11-19-36(35)42(37)31-16-8-4-9-17-31)22-24-40(39)48(41-20-12-13-26-46-41)44-43(45)34(25-27-47-44)30-14-6-3-7-15-30/h3-18,20-29,42H,19H2,1-2H3
InChIKeyAJMWJUHUAJOQPN-UHFFFAOYSA-N
XLogP11.33
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
5,5-dimethyl-4-naphthalen-1-yl-10-phenyl-7-quinolin-2-ylbenzo[b][1,8]naphthyridine
CID 142352639
methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
CID 146306764
N-[3-ethenyl-4,4-dimethyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-1-pyridin-2-ylquinolin-2-yl]methanimine
CID 142352589
7-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-9,9-dimethyl-2-phenyl-10-(4-pyridin-2-ylphenyl)-1,2-dihydroacridine
CID 145110372
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
10-[3-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 146581785
2-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)-5-phenylquinolin-8-ol
CID 171580342
2-(6-cyclohexa-1,5-dien-1-yl-1,3-diphenylcarbazol-9-yl)-9,9-dimethyl-7-phenyl-10-(4-phenylphenyl)acridine
CID 145110266
9,9-dimethyl-2,7-diphenyl-10-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]acridine
CID 168750142
17,17,20,20-tetramethyl-4,23-diphenyl-27-(4-phenylphenyl)-27-azaheptacyclo[16.11.1.02,7.09,30.011,16.019,28.021,26]triaconta-1(29),2(7),3,5,11,13,15,18(30),19(28),21(26),22,24-dodecaene
CID 123507937
2-dibenzofuran-4-yl-10-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10'-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465153

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
The IUPAC name of 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) is 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine.
What is the SMILES notation for 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
The canonical SMILES for 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine is CC1(C)c2cc(-c3ccc4c(c3)C3=C(CC=CC=C3)C4c3ccccc3)ccc2N(c2ccccn2)c2nccc(-c3ccccc3)c21.
What is the InChIKey of 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
The InChIKey is AJMWJUHUAJOQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-45(2)39-29-33(32-21-23-37-38(28-32)35-18-10-5-11-19-36(35)42(37)31-16-8-4-9-17-31)22-24-40(39)48(41-20-12-13-26-46-41)44-43(45)34(25-27-47-44)30-14-6-3-7-15-30/h3-18,20-29,42H,19H2,1-2H3.
What are the key properties of 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine?
5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine has a molecular weight of 617.80 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine is sourced from PubChem (CID 142352643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).