CID 176770747

C90H106N4 — CID 176770747

IUPAC—
SMILES[C-]#[N+]c1cc2c(c3c1C1(CCCC1)CC3)c1cc(C(CC)(CC)CC)cc3c4c(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)c5c(c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c4n2c13)c1cc(C(CC)(CC)CC)cc2c3c4c(c(C#N)cc3n5c21)C1(CCCC1)CC4
InChIInChI=1S/C90H106N4/c1-20-87(21-2,22-3)58-43-66-73-60-30-36-89(32-26-27-33-89)81(60)57(48-91)42-71(73)93-83(66)68(45-58)77-80(76-64(53(15)16)40-56(50(9)10)41-65(76)54(17)18)86-78(79(85(77)93)75-62(51(11)12)38-55(49(7)8)39-63(75)52(13)14)69-46-59(88(23-4,24-5)25-6)44-67-74-61-31-37-90(34-28-29-35-90)82(61)70(92-19)47-72(74)94(86)84(67)69/h38-47,49-54H,20-37H2,1-18H3
InChIKeyVCWZRLYZQVAPHY-UHFFFAOYSA-N
MW1243.87 g/mol
LogP26.94
Rot. Bonds16

About CID 176770747

CID 176770747 (PubChem CID 176770747) has the molecular formula C90H106N4 and a molecular weight of 1243.87 g/mol.

Molecular Properties

Compound NameCID 176770747
PubChem CID176770747
Molecular FormulaC90H106N4
Molecular Weight1243.87 g/mol
Exact Mass1242.84
IUPAC Name—
SMILES[C-]#[N+]c1cc2c(c3c1C1(CCCC1)CC3)c1cc(C(CC)(CC)CC)cc3c4c(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)c5c(c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c4n2c13)c1cc(C(CC)(CC)CC)cc2c3c4c(c(C#N)cc3n5c21)C1(CCCC1)CC4
InChIInChI=1S/C90H106N4/c1-20-87(21-2,22-3)58-43-66-73-60-30-36-89(32-26-27-33-89)81(60)57(48-91)42-71(73)93-83(66)68(45-58)77-80(76-64(53(15)16)40-56(50(9)10)41-65(76)54(17)18)86-78(79(85(77)93)75-62(51(11)12)38-55(49(7)8)39-63(75)52(13)14)69-46-59(88(23-4,24-5)25-6)44-67-74-61-31-37-90(34-28-29-35-90)82(61)70(92-19)47-72(74)94(86)84(67)69/h38-47,49-54H,20-37H2,1-18H3
InChIKeyVCWZRLYZQVAPHY-UHFFFAOYSA-N
XLogP26.94
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.87
LogP ≤ 526.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176770747?
The IUPAC name of CID 176770747 (CID 176770747) is not available.
What is the SMILES notation for CID 176770747?
The canonical SMILES for CID 176770747 is [C-]#[N+]c1cc2c(c3c1C1(CCCC1)CC3)c1cc(C(CC)(CC)CC)cc3c4c(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)c5c(c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c4n2c13)c1cc(C(CC)(CC)CC)cc2c3c4c(c(C#N)cc3n5c21)C1(CCCC1)CC4.
What is the InChIKey of CID 176770747?
The InChIKey is VCWZRLYZQVAPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H106N4/c1-20-87(21-2,22-3)58-43-66-73-60-30-36-89(32-26-27-33-89)81(60)57(48-91)42-71(73)93-83(66)68(45-58)77-80(76-64(53(15)16)40-56(50(9)10)41-65(76)54(17)18)86-78(79(85(77)93)75-62(51(11)12)38-55(49(7)8)39-63(75)52(13)14)69-46-59(88(23-4,24-5)25-6)44-67-74-61-31-37-90(34-28-29-35-90)82(61)70(92-19)47-72(74)94(86)84(67)69/h38-47,49-54H,20-37H2,1-18H3.
What are the key properties of CID 176770747?
CID 176770747 has a molecular weight of 1243.87 g/mol, XLogP of 26.94, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176770747 is sourced from PubChem (CID 176770747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).