CID 177303419

C72H50N4O — CID 177303419

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5cc(-c7ccc8c(c7)C7c9ccccc9C8c8ccccc87)ccc5-c5ccccc5-c5ccccc5-6)c4)cc32)c1
InChIInChI=1S/C72H50N4O/c1-72(2,3)46-36-37-73-68(40-46)76-65-28-13-11-21-54(65)55-35-32-49(42-67(55)76)77-48-17-14-16-47(41-48)74-43-75-64-27-12-10-20-53(64)51-19-5-4-18-50(51)52-33-30-44(38-62(52)61-26-15-29-66(74)71(61)75)45-31-34-60-63(39-45)70-58-24-8-6-22-56(58)69(60)57-23-7-9-25-59(57)70/h4-42,69-70H,1-3H3
InChIKeyDCSAOAXSYFKVDH-UHFFFAOYSA-N
MW987.22 g/mol
LogP17.26
Rot. Bonds5

About CID 177303419

CID 177303419 (PubChem CID 177303419) has the molecular formula C72H50N4O and a molecular weight of 987.22 g/mol.

Molecular Properties

Compound NameCID 177303419
PubChem CID177303419
Molecular FormulaC72H50N4O
Molecular Weight987.22 g/mol
Exact Mass986.40
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5cc(-c7ccc8c(c7)C7c9ccccc9C8c8ccccc87)ccc5-c5ccccc5-c5ccccc5-6)c4)cc32)c1
InChIInChI=1S/C72H50N4O/c1-72(2,3)46-36-37-73-68(40-46)76-65-28-13-11-21-54(65)55-35-32-49(42-67(55)76)77-48-17-14-16-47(41-48)74-43-75-64-27-12-10-20-53(64)51-19-5-4-18-50(51)52-33-30-44(38-62(52)61-26-15-29-66(74)71(61)75)45-31-34-60-63(39-45)70-58-24-8-6-22-56(58)69(60)57-23-7-9-25-59(57)70/h4-42,69-70H,1-3H3
InChIKeyDCSAOAXSYFKVDH-UHFFFAOYSA-N
XLogP17.26
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.22
LogP ≤ 517.26
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'}

Analyze CID 177303419 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 169322637
CID 169322637
CID 171578879
CID 171578879
CID 168743623
CID 168743623
CID 177303491
CID 177303491
CID 171047234
CID 171047234
CID 171046525
CID 171046525
CID 164733886
CID 164733886
CID 164734024
CID 164734024
CID 171047996
CID 171047996
CID 171048138
CID 171048138
CID 171046870
CID 171046870
CID 171046778
CID 171046778

Frequently Asked Questions

What is the IUPAC name of CID 177303419?
The IUPAC name of CID 177303419 (CID 177303419) is not available.
What is the SMILES notation for CID 177303419?
The canonical SMILES for CID 177303419 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5cc(-c7ccc8c(c7)C7c9ccccc9C8c8ccccc87)ccc5-c5ccccc5-c5ccccc5-6)c4)cc32)c1.
What is the InChIKey of CID 177303419?
The InChIKey is DCSAOAXSYFKVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N4O/c1-72(2,3)46-36-37-73-68(40-46)76-65-28-13-11-21-54(65)55-35-32-49(42-67(55)76)77-48-17-14-16-47(41-48)74-43-75-64-27-12-10-20-53(64)51-19-5-4-18-50(51)52-33-30-44(38-62(52)61-26-15-29-66(74)71(61)75)45-31-34-60-63(39-45)70-58-24-8-6-22-56(58)69(60)57-23-7-9-25-59(57)70/h4-42,69-70H,1-3H3.
What are the key properties of CID 177303419?
CID 177303419 has a molecular weight of 987.22 g/mol, XLogP of 17.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303419 is sourced from PubChem (CID 177303419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).