CID 137324353

C60H44N4O2 — CID 137324353

IUPAC—
SMILESCc1cc(C)c(C2=C3C=CC(=N3)[C@]3(C(=O)c4cccc5cccc3c45)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)=C3C=CC(=N3)[C@]3(C(=O)c4cccc5cccc3c45)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C60H44N4O2/c1-31-27-33(3)51(34(4)28-31)55-43-19-23-47(61-43)59(41-17-9-13-37-11-7-15-39(53(37)41)57(59)65)49-25-21-45(63-49)56(52-35(5)29-32(2)30-36(52)6)46-22-26-50(64-46)60(48-24-20-44(55)62-48)42-18-10-14-38-12-8-16-40(54(38)42)58(60)66/h7-30,61,64H,1-6H3/t59-,60+/m1/s1
InChIKeyXTTGGAQHOJSGCI-KHGQOBKHSA-N
MW853.04 g/mol
LogP12.72
Rot. Bonds2

About CID 137324353

CID 137324353 (PubChem CID 137324353) has the molecular formula C60H44N4O2 and a molecular weight of 853.04 g/mol.

Molecular Properties

Compound NameCID 137324353
PubChem CID137324353
Molecular FormulaC60H44N4O2
Molecular Weight853.04 g/mol
Exact Mass852.35
IUPAC Name—
SMILESCc1cc(C)c(C2=C3C=CC(=N3)[C@]3(C(=O)c4cccc5cccc3c45)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)=C3C=CC(=N3)[C@]3(C(=O)c4cccc5cccc3c45)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C60H44N4O2/c1-31-27-33(3)51(34(4)28-31)55-43-19-23-47(61-43)59(41-17-9-13-37-11-7-15-39(53(37)41)57(59)65)49-25-21-45(63-49)56(52-35(5)29-32(2)30-36(52)6)46-22-26-50(64-46)60(48-24-20-44(55)62-48)42-18-10-14-38-12-8-16-40(54(38)42)58(60)66/h7-30,61,64H,1-6H3/t59-,60+/m1/s1
InChIKeyXTTGGAQHOJSGCI-KHGQOBKHSA-N
XLogP12.72
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 512.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze CID 137324353 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

Benzamide, N,N'-(5,6,12,17,18,24-hexahydro-5,12,17,24-tetraoxodinaphth(2,3-i:2',3'-i')indeno(4,3-ab:2,1-c')dicarbazole-11,23-diyl)bis-
CID 90659631
CID 42598935
CID 42598935
CID 42598936
CID 42598936
N,N'-(5,12,17,18,23,24-hexahydro-5,12,17,24-tetraoxodinaphth(2,3-i:2',3'-i')indeno(7,1-ab:3,2-b')dicarbazole-6,11-diyl)bis(benzamide)
CID 57357056
5,10,15,20-Tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 90825463
5,10,15,20-Tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
CID 90892029
alpha-16Mem fullerene
CID 117072573
beta-12Mem fullerene
CID 117072580
CID 119098880
CID 119098880
CID 119098881
CID 119098881
Tetraketone
CID 119098883
CID 119098884
CID 119098884

Frequently Asked Questions

What is the IUPAC name of CID 137324353?
The IUPAC name of CID 137324353 (CID 137324353) is not available.
What is the SMILES notation for CID 137324353?
The canonical SMILES for CID 137324353 is Cc1cc(C)c(C2=C3C=CC(=N3)[C@]3(C(=O)c4cccc5cccc3c45)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)=C3C=CC(=N3)[C@]3(C(=O)c4cccc5cccc3c45)c3ccc2[nH]3)c(C)c1.
What is the InChIKey of CID 137324353?
The InChIKey is XTTGGAQHOJSGCI-KHGQOBKHSA-N. The full InChI is InChI=1S/C60H44N4O2/c1-31-27-33(3)51(34(4)28-31)55-43-19-23-47(61-43)59(41-17-9-13-37-11-7-15-39(53(37)41)57(59)65)49-25-21-45(63-49)56(52-35(5)29-32(2)30-36(52)6)46-22-26-50(64-46)60(48-24-20-44(55)62-48)42-18-10-14-38-12-8-16-40(54(38)42)58(60)66/h7-30,61,64H,1-6H3/t59-,60+/m1/s1.
What are the key properties of CID 137324353?
CID 137324353 has a molecular weight of 853.04 g/mol, XLogP of 12.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137324353 is sourced from PubChem (CID 137324353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).