2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione

C43H29NO2 — CID 118651422

IUPAC2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione
SMILESCC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=c4c(=O)c5cccc6cccc(c4=O)c65)ccc3c21
InChIInChI=1S/C43H29NO2/c1-43(2)36-24-28-10-6-7-11-29(28)25-38(36)44(31-14-4-3-5-15-31)37-21-19-30-22-26(18-20-32(30)40(37)43)23-35-41(45)33-16-8-12-27-13-9-17-34(39(27)33)42(35)46/h3-25H,1-2H3
InChIKeyNAXXSSJNJVYNEL-UHFFFAOYSA-N
MW591.71 g/mol
LogP9.11
Rot. Bonds2

About 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione

2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione (PubChem CID 118651422) has the molecular formula C43H29NO2 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione.

Molecular Properties

Compound Name2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione
PubChem CID118651422
Molecular FormulaC43H29NO2
Molecular Weight591.71 g/mol
Exact Mass591.22
IUPAC Name2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione
SMILESCC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=c4c(=O)c5cccc6cccc(c4=O)c65)ccc3c21
InChIInChI=1S/C43H29NO2/c1-43(2)36-24-28-10-6-7-11-29(28)25-38(36)44(31-14-4-3-5-15-31)37-21-19-30-22-26(18-20-32(30)40(37)43)23-35-41(45)33-16-8-12-27-13-9-17-34(39(27)33)42(35)46/h3-25H,1-2H3
InChIKeyNAXXSSJNJVYNEL-UHFFFAOYSA-N
XLogP9.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,2-dimethyl-13-phenyl-23-thia-13-azahexacyclo[12.11.0.03,12.04,9.016,24.017,22]pentacosa-1(14),3(12),4(9),5,7,10,15,17,19,21,24-undecaen-7-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 118651420
2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355530
2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355550
2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 51348973
2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 160703813
2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 134590473
2-[[12,12-dimethyl-7-(3-methylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355532
2-[[10-(4-tert-butylphenyl)-9,9-dimethylacridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(9,9-dimethyl-10-naphthalen-1-ylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenanthren-9-ylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[12,12-dimethyl-7-(4-phenylphenyl)benzo[a]acridin-10-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 162149042
2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121359872
2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355534
(2E)-2-[[7-(4-methoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]benzo[f][1]benzofuran-3-one
CID 121359957
2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170019114

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione?
The IUPAC name of 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione (CID 118651422) is 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione.
What is the SMILES notation for 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione?
The canonical SMILES for 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione is CC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=c4c(=O)c5cccc6cccc(c4=O)c65)ccc3c21.
What is the InChIKey of 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione?
The InChIKey is NAXXSSJNJVYNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29NO2/c1-43(2)36-24-28-10-6-7-11-29(28)25-38(36)44(31-14-4-3-5-15-31)37-21-19-30-22-26(18-20-32(30)40(37)43)23-35-41(45)33-16-8-12-27-13-9-17-34(39(27)33)42(35)46/h3-25H,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione?
2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione has a molecular weight of 591.71 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]phenalene-1,3-dione is sourced from PubChem (CID 118651422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).