13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene

C37H26FN3 — CID 156570977

IUPAC13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene
SMILESC=C/C=C\c1c(C)c2c(c3c4ccccc4[nH]c3c3c4ccccc4n(-c4ccccc4)c23)n1-c1ccc(F)cc1
InChIInChI=1S/C37H26FN3/c1-3-4-17-30-23(2)32-36(40(30)26-21-19-24(38)20-22-26)33-27-14-8-10-16-29(27)39-35(33)34-28-15-9-11-18-31(28)41(37(32)34)25-12-6-5-7-13-25/h3-22,39H,1H2,2H3/b17-4-
InChIKeyUOESDKJVMNTLRP-INGKJJEOSA-N
MW531.63 g/mol
LogP10.01
Rot. Bonds4

About 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene

13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene (PubChem CID 156570977) has the molecular formula C37H26FN3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene.

Molecular Properties

Compound Name13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene
PubChem CID156570977
Molecular FormulaC37H26FN3
Molecular Weight531.63 g/mol
Exact Mass531.21
IUPAC Name13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene
SMILESC=C/C=C\c1c(C)c2c(c3c4ccccc4[nH]c3c3c4ccccc4n(-c4ccccc4)c23)n1-c1ccc(F)cc1
InChIInChI=1S/C37H26FN3/c1-3-4-17-30-23(2)32-36(40(30)26-21-19-24(38)20-22-26)33-27-14-8-10-16-29(27)39-35(33)34-28-15-9-11-18-31(28)41(37(32)34)25-12-6-5-7-13-25/h3-22,39H,1H2,2H3/b17-4-
InChIKeyUOESDKJVMNTLRP-INGKJJEOSA-N
XLogP10.01
TPSA25.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene with MolForge

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Related Compounds

9,18-bis(3-fluorophenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 156533455
18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635866
4-(27-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)benzonitrile
CID 156570992
18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 167516002
CID 159739302
CID 159739302
9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole
CID 89334592
3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole
CID 167029205
6,12-diphenyl-5H-indolo[3,2-c]carbazole
CID 67494594
13-ethenyl-9,14,23-triphenyl-12-[(Z)-prop-1-enyl]-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3,5,7,10,12,15,17,19,21-decaene
CID 144536744
2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]methyl]phenyl]methyl]phenyl]-3-methylindole;(3Z)-penta-1,3-diene
CID 143301073
9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672697

Frequently Asked Questions

What is the IUPAC name of 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene?
The IUPAC name of 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene (CID 156570977) is 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene.
What is the SMILES notation for 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene?
The canonical SMILES for 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene is C=C/C=C\c1c(C)c2c(c3c4ccccc4[nH]c3c3c4ccccc4n(-c4ccccc4)c23)n1-c1ccc(F)cc1.
What is the InChIKey of 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene?
The InChIKey is UOESDKJVMNTLRP-INGKJJEOSA-N. The full InChI is InChI=1S/C37H26FN3/c1-3-4-17-30-23(2)32-36(40(30)26-21-19-24(38)20-22-26)33-27-14-8-10-16-29(27)39-35(33)34-28-15-9-11-18-31(28)41(37(32)34)25-12-6-5-7-13-25/h3-22,39H,1H2,2H3/b17-4-.
What are the key properties of 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene?
13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene has a molecular weight of 531.63 g/mol, XLogP of 10.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene is sourced from PubChem (CID 156570977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).