CID 138579856

C51H27N7 — CID 138579856

IUPAC—
SMILESc1cnc2c(c1)C1(c3cccnc3-2)c2cccc3c2N2c4c1cccc4C1(c4cccnc4-c4ncccc41)c1cccc(c12)C31c2cccnc2-c2ncccc21
InChIInChI=1S/C51H27N7/c1-10-34-46-35(11-1)50(30-18-6-24-54-42(30)43-31(50)19-7-25-55-43)37-13-3-15-39-48(37)58(46)47-36(49(34)28-16-4-22-52-40(28)41-29(49)17-5-23-53-41)12-2-14-38(47)51(39)32-20-8-26-56-44(32)45-33(51)21-9-27-57-45/h1-27H
InChIKeyKNBIALLFAHEFOY-UHFFFAOYSA-N
MW737.83 g/mol
LogP9.56
Rot. Bonds

About CID 138579856

CID 138579856 (PubChem CID 138579856) has the molecular formula C51H27N7 and a molecular weight of 737.83 g/mol.

Molecular Properties

Compound NameCID 138579856
PubChem CID138579856
Molecular FormulaC51H27N7
Molecular Weight737.83 g/mol
Exact Mass737.23
IUPAC Name—
SMILESc1cnc2c(c1)C1(c3cccnc3-2)c2cccc3c2N2c4c1cccc4C1(c4cccnc4-c4ncccc41)c1cccc(c12)C31c2cccnc2-c2ncccc21
InChIInChI=1S/C51H27N7/c1-10-34-46-35(11-1)50(30-18-6-24-54-42(30)43-31(50)19-7-25-55-43)37-13-3-15-39-48(37)58(46)47-36(49(34)28-16-4-22-52-40(28)41-29(49)17-5-23-53-41)12-2-14-38(47)51(39)32-20-8-26-56-44(32)45-33(51)21-9-27-57-45/h1-27H
InChIKeyKNBIALLFAHEFOY-UHFFFAOYSA-N
XLogP9.56
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.83
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzene-1,2-diol;platinum;spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]
CID 59661482
8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58979966
spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]
CID 100944087
CID 138579740
CID 138579740
4',5'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146655633
5-bromo-10'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-acridine]
CID 147334151
4'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]
CID 146655844
2'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146655975
4-[8-(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline
CID 122230126
10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine
CID 146654617
4'-carbazol-9-yl-5'-pyrido[3,4-b]indol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654809
5-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146655611

Frequently Asked Questions

What is the IUPAC name of CID 138579856?
The IUPAC name of CID 138579856 (CID 138579856) is not available.
What is the SMILES notation for CID 138579856?
The canonical SMILES for CID 138579856 is c1cnc2c(c1)C1(c3cccnc3-2)c2cccc3c2N2c4c1cccc4C1(c4cccnc4-c4ncccc41)c1cccc(c12)C31c2cccnc2-c2ncccc21.
What is the InChIKey of CID 138579856?
The InChIKey is KNBIALLFAHEFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27N7/c1-10-34-46-35(11-1)50(30-18-6-24-54-42(30)43-31(50)19-7-25-55-43)37-13-3-15-39-48(37)58(46)47-36(49(34)28-16-4-22-52-40(28)41-29(49)17-5-23-53-41)12-2-14-38(47)51(39)32-20-8-26-56-44(32)45-33(51)21-9-27-57-45/h1-27H.
What are the key properties of CID 138579856?
CID 138579856 has a molecular weight of 737.83 g/mol, XLogP of 9.56, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138579856 is sourced from PubChem (CID 138579856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).