17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene

C40H25N3 — CID 146392149

IUPAC17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene
SMILESCC12c3cc(-c4ccccc4)ccc3-c3nc(-c4ccccc4)nc(c31)-n1c3cc4ccccc4cc3c3cccc2c31
InChIInChI=1S/C40H25N3/c1-40-32-18-10-17-29-31-21-26-15-8-9-16-27(26)23-34(31)43(37(29)32)39-35(40)36(41-38(42-39)25-13-6-3-7-14-25)30-20-19-28(22-33(30)40)24-11-4-2-5-12-24/h2-23H,1H3
InChIKeyRUXGKECUMXWNMW-UHFFFAOYSA-N
MW547.66 g/mol
LogP9.71
Rot. Bonds2

About 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene

17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene (PubChem CID 146392149) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene.

Molecular Properties

Compound Name17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene
PubChem CID146392149
Molecular FormulaC40H25N3
Molecular Weight547.66 g/mol
Exact Mass547.20
IUPAC Name17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene
SMILESCC12c3cc(-c4ccccc4)ccc3-c3nc(-c4ccccc4)nc(c31)-n1c3cc4ccccc4cc3c3cccc2c31
InChIInChI=1S/C40H25N3/c1-40-32-18-10-17-29-31-21-26-15-8-9-16-27(26)23-34(31)43(37(29)32)39-35(40)36(41-38(42-39)25-13-6-3-7-14-25)30-20-19-28(22-33(30)40)24-11-4-2-5-12-24/h2-23H,1H3
InChIKeyRUXGKECUMXWNMW-UHFFFAOYSA-N
XLogP9.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene with MolForge

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Related Compounds

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5-[5,5-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
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5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 153453081
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 142570065
4'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-indeno[1,2-d]pyrimidine]
CID 118372555
2-phenyl-5-[2-[4-(4-phenylphenyl)phenyl]quinazolin-4-yl]benzo[b]carbazole
CID 146540295
4-[4-(3-carbazol-9-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118476770
2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303758
4-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)-2-phenylpyrimidin-4-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 121460910
5-[2-(9,9-dimethylfluoren-2-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361806
2'-[4-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 139521391

Frequently Asked Questions

What is the IUPAC name of 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene?
The IUPAC name of 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene (CID 146392149) is 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene.
What is the SMILES notation for 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene?
The canonical SMILES for 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene is CC12c3cc(-c4ccccc4)ccc3-c3nc(-c4ccccc4)nc(c31)-n1c3cc4ccccc4cc3c3cccc2c31.
What is the InChIKey of 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene?
The InChIKey is RUXGKECUMXWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-40-32-18-10-17-29-31-21-26-15-8-9-16-27(26)23-34(31)43(37(29)32)39-35(40)36(41-38(42-39)25-13-6-3-7-14-25)30-20-19-28(22-33(30)40)24-11-4-2-5-12-24/h2-23H,1H3.
What are the key properties of 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene?
17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene has a molecular weight of 547.66 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-20,26-diphenyl-1,25,27-triazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-2,4,6,8,10,12(29),13,15,18(23),19,21,24(30),25,27-tetradecaene is sourced from PubChem (CID 146392149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).