9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene

C51H33N3 — CID 129299002

IUPAC9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccc(-c6ccccc6)cc5c43)nc3cccc1c23
InChIInChI=1S/C51H33N3/c1-51(2)40-23-12-10-21-37(40)48-47-41(51)24-14-25-42(47)52-50(53-48)54-43-26-13-11-22-38(43)46-45-35-20-9-7-18-33(35)32-17-6-8-19-34(32)44(45)36-28-27-31(29-39(36)49(46)54)30-15-4-3-5-16-30/h3-29H,1-2H3
InChIKeyJOFUQWQCKHYMAA-UHFFFAOYSA-N
MW687.85 g/mol
LogP13.31
Rot. Bonds2

About 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene

9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene (PubChem CID 129299002) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene
PubChem CID129299002
Molecular FormulaC51H33N3
Molecular Weight687.85 g/mol
Exact Mass687.27
IUPAC Name9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccc(-c6ccccc6)cc5c43)nc3cccc1c23
InChIInChI=1S/C51H33N3/c1-51(2)40-23-12-10-21-37(40)48-47-41(51)24-14-25-42(47)52-50(53-48)54-43-26-13-11-22-38(43)46-45-35-20-9-7-18-33(35)32-17-6-8-19-34(32)44(45)36-28-27-31(29-39(36)49(46)54)30-15-4-3-5-16-30/h3-29H,1-2H3
InChIKeyJOFUQWQCKHYMAA-UHFFFAOYSA-N
XLogP13.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

4-[9-(7,7-dimethylbenzo[e]perimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
CID 149318633
7,7-dimethyl-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[e]perimidine
CID 147523957
7,7-dimethyl-2-[5-(9-phenylcarbazol-2-yl)benzo[a]carbazol-11-yl]benzo[e]perimidine
CID 147745143
15-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;9-[3-(7,7-dimethylbenzo[e]perimidin-2-yl)phenyl]-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 159248261
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510050
22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597941
1-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-3-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568512
3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259561
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
19-(4,6-diphenylquinazolin-2-yl)-5,5-dimethyl-19-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene
CID 134337941
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343

Frequently Asked Questions

What is the IUPAC name of 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene (CID 129299002) is 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccc(-c6ccccc6)cc5c43)nc3cccc1c23.
What is the InChIKey of 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene?
The InChIKey is JOFUQWQCKHYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-51(2)40-23-12-10-21-37(40)48-47-41(51)24-14-25-42(47)52-50(53-48)54-43-26-13-11-22-38(43)46-45-35-20-9-7-18-33(35)32-17-6-8-19-34(32)44(45)36-28-27-31(29-39(36)49(46)54)30-15-4-3-5-16-30/h3-29H,1-2H3.
What are the key properties of 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene?
9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene has a molecular weight of 687.85 g/mol, XLogP of 13.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 129299002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).