(1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene

C53H40N4O — CID 162503334

IUPAC(1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)C3C2[C@H]2C[C@@H]3c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C53H40N4O/c1-3-15-35(16-4-1)40-24-14-25-41(36-17-5-2-6-18-36)51(40)56-34-55(52-46-33-47(53(52)56)43-22-8-7-21-42(43)46)37-19-13-20-38(31-37)58-39-28-29-45-44-23-9-10-26-48(44)57(49(45)32-39)50-27-11-12-30-54-50/h1-32,46-47,52-53H,33-34H2/t46-,47+,52?,53?/m1/s1/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyBNTMYGZEWGOGGX-ZDNJMARHSA-N
MW758.99 g/mol
LogP12.61
Rot. Bonds7

About (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene

(1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene (PubChem CID 162503334) has the molecular formula C53H40N4O and a molecular weight of 758.99 g/mol. Its IUPAC name is (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene
PubChem CID162503334
Molecular FormulaC53H40N4O
Molecular Weight758.99 g/mol
Exact Mass758.38
IUPAC Name(1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)C3C2[C@H]2C[C@@H]3c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C53H40N4O/c1-3-15-35(16-4-1)40-24-14-25-41(36-17-5-2-6-18-36)51(40)56-34-55(52-46-33-47(53(52)56)43-22-8-7-21-42(43)46)37-19-13-20-38(31-37)58-39-28-29-45-44-23-9-10-26-48(44)57(49(45)32-39)50-27-11-12-30-54-50/h1-32,46-47,52-53H,33-34H2/t46-,47+,52?,53?/m1/s1/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyBNTMYGZEWGOGGX-ZDNJMARHSA-N
XLogP12.61
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene with MolForge

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Related Compounds

(1R,8S)-10-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene
CID 162503352
2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 162503425
2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
CID 162503358
2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 162503437
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole
CID 158273463
6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 164788741
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole
CID 168799727
[1-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazol-2-ylidene]platinum
CID 164804312
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole
CID 170671651
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole
CID 170671539
[1-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-2-ylidene]platinum
CID 164804293

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene?
The IUPAC name of (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene (CID 162503334) is (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene.
What is the SMILES notation for (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene?
The canonical SMILES for (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)C3C2[C@H]2C[C@@H]3c3ccccc32)c([2H])c1[2H].
What is the InChIKey of (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene?
The InChIKey is BNTMYGZEWGOGGX-ZDNJMARHSA-N. The full InChI is InChI=1S/C53H40N4O/c1-3-15-35(16-4-1)40-24-14-25-41(36-17-5-2-6-18-36)51(40)56-34-55(52-46-33-47(53(52)56)43-22-8-7-21-42(43)46)37-19-13-20-38(31-37)58-39-28-29-45-44-23-9-10-26-48(44)57(49(45)32-39)50-27-11-12-30-54-50/h1-32,46-47,52-53H,33-34H2/t46-,47+,52?,53?/m1/s1/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.
What are the key properties of (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene?
(1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene has a molecular weight of 758.99 g/mol, XLogP of 12.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene is sourced from PubChem (CID 162503334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).