5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C34H24N4 — CID 88934782

IUPAC5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C/C(=C\c1ccccc1C)c1ccc(-c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)cc1
InChIInChI=1S/C34H24N4/c1-3-23(20-26-9-5-4-8-22(26)2)24-12-14-25(15-13-24)27-16-17-28-29(21-27)32-34(36-19-18-35-32)38-31-11-7-6-10-30(31)37-33(28)38/h3-21H,1H2,2H3/b23-20+
InChIKeyXKCKCRSYWNDFQY-BSYVCWPDSA-N
MW488.59 g/mol
LogP8.29
Rot. Bonds4

About 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 88934782) has the molecular formula C34H24N4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID88934782
Molecular FormulaC34H24N4
Molecular Weight488.59 g/mol
Exact Mass488.20
IUPAC Name5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C/C(=C\c1ccccc1C)c1ccc(-c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)cc1
InChIInChI=1S/C34H24N4/c1-3-23(20-26-9-5-4-8-22(26)2)24-12-14-25(15-13-24)27-16-17-28-29(21-27)32-34(36-19-18-35-32)38-31-11-7-6-10-30(31)37-33(28)38/h3-21H,1H2,2H3/b23-20+
InChIKeyXKCKCRSYWNDFQY-BSYVCWPDSA-N
XLogP8.29
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

5-methyl-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 70884397
4-[[10-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154610629
4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 135379660
6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 146436934
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline
CID 170050294
3,10,12,15,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
CID 138474687
14-(4-phenylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229956
12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 163531915
14-(4-naphthalen-2-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 71229598
3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline
CID 143607862
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 144508248
5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 89441508

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 88934782) is 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is C=C/C(=C\c1ccccc1C)c1ccc(-c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)cc1.
What is the InChIKey of 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is XKCKCRSYWNDFQY-BSYVCWPDSA-N. The full InChI is InChI=1S/C34H24N4/c1-3-23(20-26-9-5-4-8-22(26)2)24-12-14-25(15-13-24)27-16-17-28-29(21-27)32-34(36-19-18-35-32)38-31-11-7-6-10-30(31)37-33(28)38/h3-21H,1H2,2H3/b23-20+.
What are the key properties of 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 488.59 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 88934782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).