15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene

C46H35N3 — CID 176965488

IUPAC15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
SMILESCC(C)(C)c1ccc(-n2c3ccc4c5ccccc5n(-c5ccccc5)c4c3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C46H35N3/c1-46(2,3)30-22-24-33(25-23-30)47-40-28-26-36-34-18-10-12-20-38(34)48(31-14-6-4-7-15-31)44(36)42(40)43-41(47)29-27-37-35-19-11-13-21-39(35)49(45(37)43)32-16-8-5-9-17-32/h4-29H,1-3H3
InChIKeyRTMNBYLLSPOMHB-UHFFFAOYSA-N
MW629.81 g/mol
LogP12.28
Rot. Bonds3

About 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene

15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene (PubChem CID 176965488) has the molecular formula C46H35N3 and a molecular weight of 629.81 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene.

Molecular Properties

Compound Name15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
PubChem CID176965488
Molecular FormulaC46H35N3
Molecular Weight629.81 g/mol
Exact Mass629.28
IUPAC Name15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
SMILESCC(C)(C)c1ccc(-n2c3ccc4c5ccccc5n(-c5ccccc5)c4c3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C46H35N3/c1-46(2,3)30-22-24-33(25-23-30)47-40-28-26-36-34-18-10-12-20-38(34)48(31-14-6-4-7-15-31)44(36)42(40)43-41(47)29-27-37-35-19-11-13-21-39(35)49(45(37)43)32-16-8-5-9-17-32/h4-29H,1-3H3
InChIKeyRTMNBYLLSPOMHB-UHFFFAOYSA-N
XLogP12.28
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene with MolForge

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Related Compounds

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4-tert-butyl-N-[4-[12-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]indolo[3,2-c]carbazol-5-yl]phenyl]-N-(4-tert-butylphenyl)aniline
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5-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
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Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene?
The IUPAC name of 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene (CID 176965488) is 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene.
What is the SMILES notation for 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene?
The canonical SMILES for 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene is CC(C)(C)c1ccc(-n2c3ccc4c5ccccc5n(-c5ccccc5)c4c3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.
What is the InChIKey of 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene?
The InChIKey is RTMNBYLLSPOMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3/c1-46(2,3)30-22-24-33(25-23-30)47-40-28-26-36-34-18-10-12-20-38(34)48(31-14-6-4-7-15-31)44(36)42(40)43-41(47)29-27-37-35-19-11-13-21-39(35)49(45(37)43)32-16-8-5-9-17-32/h4-29H,1-3H3.
What are the key properties of 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene?
15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene has a molecular weight of 629.81 g/mol, XLogP of 12.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 176965488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).