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

C45H29NO2S — CID 118651420

IUPAC2-[(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
SMILESCC1(C)c2cc3sc4ccccc4c3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21
InChIInChI=1S/C45H29NO2S/c1-45(2)37-25-41-33(32-14-8-9-15-40(32)49-41)24-39(37)46(30-12-4-3-5-13-30)38-19-17-29-20-26(16-18-31(29)42(38)45)21-36-43(47)34-22-27-10-6-7-11-28(27)23-35(34)44(36)48/h3-25H,1-2H3
InChIKeyFRAZAKFSUXMEOU-UHFFFAOYSA-N
MW647.80 g/mol
LogP11.93
Rot. Bonds2

About 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

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 (PubChem CID 118651420) has the molecular formula C45H29NO2S and a molecular weight of 647.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID118651420
Molecular FormulaC45H29NO2S
Molecular Weight647.80 g/mol
Exact Mass647.19
IUPAC Name2-[(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
SMILESCC1(C)c2cc3sc4ccccc4c3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21
InChIInChI=1S/C45H29NO2S/c1-45(2)37-25-41-33(32-14-8-9-15-40(32)49-41)24-39(37)46(30-12-4-3-5-13-30)38-19-17-29-20-26(16-18-31(29)42(38)45)21-36-43(47)34-22-27-10-6-7-11-28(27)23-35(34)44(36)48/h3-25H,1-2H3
InChIKeyFRAZAKFSUXMEOU-UHFFFAOYSA-N
XLogP11.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[[12,12-dimethyl-7-(3-methylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355532
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
2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 134590473
2-[(9,9-dimethyl-10-phenylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970614
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
(2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one
CID 163639473
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3sc4ccccc4c3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.
What is the InChIKey of 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?
The InChIKey is FRAZAKFSUXMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NO2S/c1-45(2)37-25-41-33(32-14-8-9-15-40(32)49-41)24-39(37)46(30-12-4-3-5-13-30)38-19-17-29-20-26(16-18-31(29)42(38)45)21-36-43(47)34-22-27-10-6-7-11-28(27)23-35(34)44(36)48/h3-25H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 647.80 g/mol, XLogP of 11.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118651420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).