CID 165375085

C59H59N5O — CID 165375085

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6ncccc6n(-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/C59H59N5O/c1-55(2,3)35-28-40-41-29-36(56(4,5)6)31-45(58(10,11)12)52(41)59(51(40)44(30-35)57(7,8)9)42-25-23-38(33-49(42)63-34-62(13)47-19-16-18-43(59)54(47)63)65-37-22-24-39-48(32-37)64(50-21-14-15-26-60-50)46-20-17-27-61-53(39)46/h14-33H,1-13H3
InChIKeySEHCNBCEMDYLHQ-UHFFFAOYSA-N
MW854.15 g/mol
LogP13.80
Rot. Bonds3

About CID 165375085

CID 165375085 (PubChem CID 165375085) has the molecular formula C59H59N5O and a molecular weight of 854.15 g/mol.

Molecular Properties

Compound NameCID 165375085
PubChem CID165375085
Molecular FormulaC59H59N5O
Molecular Weight854.15 g/mol
Exact Mass853.47
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6ncccc6n(-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/C59H59N5O/c1-55(2,3)35-28-40-41-29-36(56(4,5)6)31-45(58(10,11)12)52(41)59(51(40)44(30-35)57(7,8)9)42-25-23-38(33-49(42)63-34-62(13)47-19-16-18-43(59)54(47)63)65-37-22-24-39-48(32-37)64(50-21-14-15-26-60-50)46-20-17-27-61-53(39)46/h14-33H,1-13H3
InChIKeySEHCNBCEMDYLHQ-UHFFFAOYSA-N
XLogP13.80
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.15
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 165374983
CID 165374983
CID 165375006
CID 165375006
CID 165375103
CID 165375103
CID 165375167
CID 165375167
CID 165375107
CID 165375107
CID 165375257
CID 165375257
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
CID 165375108
CID 165375108
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 165375055
CID 165375055

Frequently Asked Questions

What is the IUPAC name of CID 165375085?
The IUPAC name of CID 165375085 (CID 165375085) is not available.
What is the SMILES notation for CID 165375085?
The canonical SMILES for CID 165375085 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6ncccc6n(-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 165375085?
The InChIKey is SEHCNBCEMDYLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59N5O/c1-55(2,3)35-28-40-41-29-36(56(4,5)6)31-45(58(10,11)12)52(41)59(51(40)44(30-35)57(7,8)9)42-25-23-38(33-49(42)63-34-62(13)47-19-16-18-43(59)54(47)63)65-37-22-24-39-48(32-37)64(50-21-14-15-26-60-50)46-20-17-27-61-53(39)46/h14-33H,1-13H3.
What are the key properties of CID 165375085?
CID 165375085 has a molecular weight of 854.15 g/mol, XLogP of 13.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375085 is sourced from PubChem (CID 165375085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).