6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene

C67H54N4O — CID 145347816

IUPAC6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene
SMILESC/C=C\c1c(CC)c2ccccc2c2[nH]c3ccc4c5ccc6[nH]c7ccccc7c6c5[nH]c4c3c12.Cc1ccccc1-c1c(C)ccc(-c2c(C)c3c4c([nH]c3c3oc5ccccc5c23)CCC=C4)c1C
InChIInChI=1S/C34H29NO.C33H25N3/c1-19-11-5-6-12-23(19)29-20(2)17-18-24(21(29)3)30-22(4)31-25-13-7-9-15-27(25)35-33(31)34-32(30)26-14-8-10-16-28(26)36-34;1-3-9-20-18(4-2)19-10-5-6-11-21(19)32-29(20)30-27(35-32)17-15-23-22-14-16-26-28(31(22)36-33(23)30)24-12-7-8-13-25(24)34-26/h5-8,10-14,16-18,35H,9,15H2,1-4H3;3,5-17,34-36H,4H2,1-2H3/b;9-3-
InChIKeyOVJZLYAANZOVKB-SSOQPEJDSA-N
MW931.20 g/mol
LogP18.93
Rot. Bonds4

About 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene

6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene (PubChem CID 145347816) has the molecular formula C67H54N4O and a molecular weight of 931.20 g/mol. Its IUPAC name is 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene.

Molecular Properties

Compound Name6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene
PubChem CID145347816
Molecular FormulaC67H54N4O
Molecular Weight931.20 g/mol
Exact Mass930.43
IUPAC Name6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene
SMILESC/C=C\c1c(CC)c2ccccc2c2[nH]c3ccc4c5ccc6[nH]c7ccccc7c6c5[nH]c4c3c12.Cc1ccccc1-c1c(C)ccc(-c2c(C)c3c4c([nH]c3c3oc5ccccc5c23)CCC=C4)c1C
InChIInChI=1S/C34H29NO.C33H25N3/c1-19-11-5-6-12-23(19)29-20(2)17-18-24(21(29)3)30-22(4)31-25-13-7-9-15-27(25)35-33(31)34-32(30)26-14-8-10-16-28(26)36-34;1-3-9-20-18(4-2)19-10-5-6-11-21(19)32-29(20)30-27(35-32)17-15-23-22-14-16-26-28(31(22)36-33(23)30)24-12-7-8-13-25(24)34-26/h5-8,10-14,16-18,35H,9,15H2,1-4H3;3,5-17,34-36H,4H2,1-2H3/b;9-3-
InChIKeyOVJZLYAANZOVKB-SSOQPEJDSA-N
XLogP18.93
TPSA76.30 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.20
LogP ≤ 518.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene?
The IUPAC name of 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene (CID 145347816) is 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene.
What is the SMILES notation for 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene?
The canonical SMILES for 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene is C/C=C\c1c(CC)c2ccccc2c2[nH]c3ccc4c5ccc6[nH]c7ccccc7c6c5[nH]c4c3c12.Cc1ccccc1-c1c(C)ccc(-c2c(C)c3c4c([nH]c3c3oc5ccccc5c23)CCC=C4)c1C.
What is the InChIKey of 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene?
The InChIKey is OVJZLYAANZOVKB-SSOQPEJDSA-N. The full InChI is InChI=1S/C34H29NO.C33H25N3/c1-19-11-5-6-12-23(19)29-20(2)17-18-24(21(29)3)30-22(4)31-25-13-7-9-15-27(25)35-33(31)34-32(30)26-14-8-10-16-28(26)36-34;1-3-9-20-18(4-2)19-10-5-6-11-21(19)32-29(20)30-27(35-32)17-15-23-22-14-16-26-28(31(22)36-33(23)30)24-12-7-8-13-25(24)34-26/h5-8,10-14,16-18,35H,9,15H2,1-4H3;3,5-17,34-36H,4H2,1-2H3/b;9-3-.
What are the key properties of 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene?
6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene has a molecular weight of 931.20 g/mol, XLogP of 18.93, 4 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-dimethyl-3-(2-methylphenyl)phenyl]-5-methyl-2,12-dihydro-1H-[1]benzofuro[2,3-a]carbazole;5-ethyl-4-[(Z)-prop-1-enyl]-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23,25,27-tetradecaene is sourced from PubChem (CID 145347816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).