CID 168782328

C63H42N4O — CID 168782328

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc8c(cn7)-c7ccccc7C8(C)C)c6c5)c4)c4cccc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H]
InChIInChI=1S/C63H42N4O/c1-63(2)55-30-12-10-25-49(55)54-38-64-60(37-56(54)63)67-57-31-13-11-26-50(57)51-34-33-43(36-59(51)67)68-42-20-14-19-41(35-42)65-39-66-61-44(40-17-4-3-5-18-40)27-15-28-52(61)47-23-8-6-21-45(47)46-22-7-9-24-48(46)53-29-16-32-58(65)62(53)66/h3-38H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,17D,18D,21D,22D,23D,24D
InChIKeyOHUBPZJMKFZGFW-VJZZRUFGSA-N
MW884.14 g/mol
LogP15.28
Rot. Bonds5

About CID 168782328

CID 168782328 (PubChem CID 168782328) has the molecular formula C63H42N4O and a molecular weight of 884.14 g/mol.

Molecular Properties

Compound NameCID 168782328
PubChem CID168782328
Molecular FormulaC63H42N4O
Molecular Weight884.14 g/mol
Exact Mass883.42
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc8c(cn7)-c7ccccc7C8(C)C)c6c5)c4)c4cccc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H]
InChIInChI=1S/C63H42N4O/c1-63(2)55-30-12-10-25-49(55)54-38-64-60(37-56(54)63)67-57-31-13-11-26-50(57)51-34-33-43(36-59(51)67)68-42-20-14-19-41(35-42)65-39-66-61-44(40-17-4-3-5-18-40)27-15-28-52(61)47-23-8-6-21-45(47)46-22-7-9-24-48(46)53-29-16-32-58(65)62(53)66/h3-38H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,17D,18D,21D,22D,23D,24D
InChIKeyOHUBPZJMKFZGFW-VJZZRUFGSA-N
XLogP15.28
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.14
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine
CID 161436748
9,9-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[2,1-c]pyridine
CID 162009707
CID 164733886
CID 164733886
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole
CID 171731648
CID 171046870
CID 171046870
CID 171046778
CID 171046778
CID 171046642
CID 171046642
2-N-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N-[3-[9-(5,5-dimethylindeno[1,2-c]pyridin-3-yl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 162460796
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176797781
CID 164733892
CID 164733892
CID 171046544
CID 171046544
CID 164733789
CID 164733789

Frequently Asked Questions

What is the IUPAC name of CID 168782328?
The IUPAC name of CID 168782328 (CID 168782328) is not available.
What is the SMILES notation for CID 168782328?
The canonical SMILES for CID 168782328 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc8c(cn7)-c7ccccc7C8(C)C)c6c5)c4)c4cccc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H].
What is the InChIKey of CID 168782328?
The InChIKey is OHUBPZJMKFZGFW-VJZZRUFGSA-N. The full InChI is InChI=1S/C63H42N4O/c1-63(2)55-30-12-10-25-49(55)54-38-64-60(37-56(54)63)67-57-31-13-11-26-50(57)51-34-33-43(36-59(51)67)68-42-20-14-19-41(35-42)65-39-66-61-44(40-17-4-3-5-18-40)27-15-28-52(61)47-23-8-6-21-45(47)46-22-7-9-24-48(46)53-29-16-32-58(65)62(53)66/h3-38H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,17D,18D,21D,22D,23D,24D.
What are the key properties of CID 168782328?
CID 168782328 has a molecular weight of 884.14 g/mol, XLogP of 15.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782328 is sourced from PubChem (CID 168782328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).