CID 165374983

C64H68N4O — CID 165374983

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6cccc(C(C)(C)C)c6n(-c6ccccn6)c5c4)cc3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21
InChIInChI=1S/C64H68N4O/c1-59(2,3)38-31-44-45-32-39(60(4,5)6)34-50(63(13,14)15)56(45)64(55(44)49(33-38)62(10,11)12)46-29-27-41(36-53(46)67-37-66(16)51-24-20-23-48(64)58(51)67)69-40-26-28-42-43-21-19-22-47(61(7,8)9)57(43)68(52(42)35-40)54-25-17-18-30-65-54/h17-36H,1-16H3
InChIKeyWWCGHEJRYAEUMQ-UHFFFAOYSA-N
MW909.27 g/mol
LogP15.70
Rot. Bonds3

About CID 165374983

CID 165374983 (PubChem CID 165374983) has the molecular formula C64H68N4O and a molecular weight of 909.27 g/mol.

Molecular Properties

Compound NameCID 165374983
PubChem CID165374983
Molecular FormulaC64H68N4O
Molecular Weight909.27 g/mol
Exact Mass908.54
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6cccc(C(C)(C)C)c6n(-c6ccccn6)c5c4)cc3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21
InChIInChI=1S/C64H68N4O/c1-59(2,3)38-31-44-45-32-39(60(4,5)6)34-50(63(13,14)15)56(45)64(55(44)49(33-38)62(10,11)12)46-29-27-41(36-53(46)67-37-66(16)51-24-20-23-48(64)58(51)67)69-40-26-28-42-43-21-19-22-47(61(7,8)9)57(43)68(52(42)35-40)54-25-17-18-30-65-54/h17-36H,1-16H3
InChIKeyWWCGHEJRYAEUMQ-UHFFFAOYSA-N
XLogP15.70
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.27
LogP ≤ 515.70
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

CID 165375085
CID 165375085
CID 165375103
CID 165375103
CID 165375006
CID 165375006
CID 165375167
CID 165375167
CID 165375107
CID 165375107
CID 165375257
CID 165375257
CID 165375108
CID 165375108
1',3',6',8'-tetratert-butyl-14-(4-methylphenyl)-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 165375181
CID 165374860
CID 165374860
9-pyridin-2-yl-7-(1',3',6',8'-tetratert-butyl-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]-4-yl)oxycarbazole-3-carbonitrile
CID 165375156
1',3',6',8'-tetratert-butyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14-(3,4,5-trimethyl-2,6-dipyridin-4-ylphenyl)spiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 165374914
CID 165374962
CID 165374962

Frequently Asked Questions

What is the IUPAC name of CID 165374983?
The IUPAC name of CID 165374983 (CID 165374983) is not available.
What is the SMILES notation for CID 165374983?
The canonical SMILES for CID 165374983 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6cccc(C(C)(C)C)c6n(-c6ccccn6)c5c4)cc3-2)c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc(C(C)(C)C)cc(C(C)(C)C)c21.
What is the InChIKey of CID 165374983?
The InChIKey is WWCGHEJRYAEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68N4O/c1-59(2,3)38-31-44-45-32-39(60(4,5)6)34-50(63(13,14)15)56(45)64(55(44)49(33-38)62(10,11)12)46-29-27-41(36-53(46)67-37-66(16)51-24-20-23-48(64)58(51)67)69-40-26-28-42-43-21-19-22-47(61(7,8)9)57(43)68(52(42)35-40)54-25-17-18-30-65-54/h17-36H,1-16H3.
What are the key properties of CID 165374983?
CID 165374983 has a molecular weight of 909.27 g/mol, XLogP of 15.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374983 is sourced from PubChem (CID 165374983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).