21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene

C43H29N3 — CID 166881227

IUPAC21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene
SMILESC=Cc1c(/C=C\C)c2ccc3c(c4cccc5c6c7c(ccc6n3c45)c3ccccc3n7-c3ccccc3)c2n1-c1ccccc1
InChIInChI=1S/C43H29N3/c1-3-14-29-31-23-25-37-39(42(31)44(35(29)4-2)27-15-7-5-8-16-27)33-20-13-21-34-40-38(46(37)41(33)34)26-24-32-30-19-11-12-22-36(30)45(43(32)40)28-17-9-6-10-18-28/h3-26H,2H2,1H3/b14-3-
InChIKeyRTRRQVFAVYPDPB-BNNQUZSASA-N
MW587.73 g/mol
LogP11.55
Rot. Bonds4

About 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene

21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene (PubChem CID 166881227) has the molecular formula C43H29N3 and a molecular weight of 587.73 g/mol. Its IUPAC name is 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene.

Molecular Properties

Compound Name21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene
PubChem CID166881227
Molecular FormulaC43H29N3
Molecular Weight587.73 g/mol
Exact Mass587.24
IUPAC Name21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene
SMILESC=Cc1c(/C=C\C)c2ccc3c(c4cccc5c6c7c(ccc6n3c45)c3ccccc3n7-c3ccccc3)c2n1-c1ccccc1
InChIInChI=1S/C43H29N3/c1-3-14-29-31-23-25-37-39(42(31)44(35(29)4-2)27-15-7-5-8-16-27)33-20-13-21-34-40-38(46(37)41(33)34)26-24-32-30-19-11-12-22-36(30)45(43(32)40)28-17-9-6-10-18-28/h3-26H,2H2,1H3/b14-3-
InChIKeyRTRRQVFAVYPDPB-BNNQUZSASA-N
XLogP11.55
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene with MolForge

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Related Compounds

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ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
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2,5-di(carbazol-9-yl)-3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166856371
31-phenyl-20,31-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34,36-octadecaene
CID 159287578
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
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12-phenyl-28-oxa-1,12-diazanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
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7-ethenyl-6-fluoranthen-2-yl-11-phenyl-8-[(Z)-prop-1-enyl]-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),7,13,15,17,19-nonaene
CID 153399328
N-[4-[4-(N-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)-9-phenylcarbazol-3-amine
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14-phenyl-5,14,27,41-tetrazapentadecacyclo[25.22.1.15,19.130,34.02,26.04,24.06,18.07,15.08,13.028,45.029,42.035,40.046,50.023,52.041,51]dopentaconta-1(49),2,4(24),6(18),7(15),8,10,12,16,19(52),20,22,25,28(45),29(42),30,32,34(51),35,37,39,43,46(50),47-tetracosaene
CID 155308708
9-(3,5-dibromophenyl)-3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazole
CID 145163222

Frequently Asked Questions

What is the IUPAC name of 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene?
The IUPAC name of 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene (CID 166881227) is 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene.
What is the SMILES notation for 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene?
The canonical SMILES for 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene is C=Cc1c(/C=C\C)c2ccc3c(c4cccc5c6c7c(ccc6n3c45)c3ccccc3n7-c3ccccc3)c2n1-c1ccccc1.
What is the InChIKey of 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene?
The InChIKey is RTRRQVFAVYPDPB-BNNQUZSASA-N. The full InChI is InChI=1S/C43H29N3/c1-3-14-29-31-23-25-37-39(42(31)44(35(29)4-2)27-15-7-5-8-16-27)33-20-13-21-34-40-38(46(37)41(33)34)26-24-32-30-19-11-12-22-36(30)45(43(32)40)28-17-9-6-10-18-28/h3-26H,2H2,1H3/b14-3-.
What are the key properties of 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene?
21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene has a molecular weight of 587.73 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethenyl-4,22-diphenyl-20-[(Z)-prop-1-enyl]-4,15,22-triazaoctacyclo[13.13.1.02,14.03,11.05,10.016,24.019,23.025,29]nonacosa-1(29),2(14),3(11),5,7,9,12,16(24),17,19(23),20,25,27-tridecaene is sourced from PubChem (CID 166881227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).