16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene

C45H33N3 — CID 126567951

IUPAC16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
SMILESCC1(C)c2ccc3c([nH]c4ccccc43)c2N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c21
InChIInChI=1S/C45H33N3/c1-45(2)37-27-25-35-33-17-9-11-19-38(33)46-42(35)44(37)48(31-15-7-4-8-16-31)40-28-26-36-34-18-10-12-20-39(34)47(43(36)41(40)45)32-23-21-30(22-24-32)29-13-5-3-6-14-29/h3-28,46H,1-2H3
InChIKeyGAGWWSUNSYXCKI-UHFFFAOYSA-N
MW615.78 g/mol
LogP12.19
Rot. Bonds3

About 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene

16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene (PubChem CID 126567951) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene.

Molecular Properties

Compound Name16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
PubChem CID126567951
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
SMILESCC1(C)c2ccc3c([nH]c4ccccc43)c2N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c21
InChIInChI=1S/C45H33N3/c1-45(2)37-27-25-35-33-17-9-11-19-38(33)46-42(35)44(37)48(31-15-7-4-8-16-31)40-28-26-36-34-18-10-12-20-39(34)47(43(36)41(40)45)32-23-21-30(22-24-32)29-13-5-3-6-14-29/h3-28,46H,1-2H3
InChIKeyGAGWWSUNSYXCKI-UHFFFAOYSA-N
XLogP12.19
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene with MolForge

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Related Compounds

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CID 126567930
12-[4-(3-phenylphenyl)phenyl]-11H-indolo[2,3-a]carbazole
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11-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
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2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
12-[9-(9-phenylcarbazol-3-yl)carbazol-4-yl]-11H-indolo[2,3-a]carbazole
CID 170424202
12-[4-(4-carbazol-9-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-2-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 88887877
5-cyclopenta-1,4-dien-1-yl-2,2,16,16-tetramethyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126566268
12-(4-bromophenyl)-11H-indolo[2,3-a]carbazole
CID 135315039
5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 71127522
22,22-dimethyl-14-phenyl-3,14-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
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Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The IUPAC name of 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene (CID 126567951) is 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene.
What is the SMILES notation for 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The canonical SMILES for 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene is CC1(C)c2ccc3c([nH]c4ccccc43)c2N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c21.
What is the InChIKey of 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The InChIKey is GAGWWSUNSYXCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-45(2)37-27-25-35-33-17-9-11-19-38(33)46-42(35)44(37)48(31-15-7-4-8-16-31)40-28-26-36-34-18-10-12-20-39(34)47(43(36)41(40)45)32-23-21-30(22-24-32)29-13-5-3-6-14-29/h3-28,46H,1-2H3.
What are the key properties of 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene has a molecular weight of 615.78 g/mol, XLogP of 12.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene is sourced from PubChem (CID 126567951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).