CID 88944189

C64H32N14 — CID 88944189

IUPAC—
SMILESc1cc2ccc3nc2c2nc(ccc12)c1ccc([nH]1)c1ccc2c(n1)c1nc(ccc1c1nc4c5ccc6nc5c5nc(ccc5c4nc21)c1ccc([nH]1)c1ccc2ccc4ccc(nc4c2n1)c1ccc6[nH]1)c1ccc3[nH]1
InChIInChI=1S/C64H32N14/c1-2-30-6-14-46-38-22-26-42(66-38)50-18-10-34-58(74-50)57-33(9-17-49(73-57)41-25-21-37(65-41)45-13-5-29(1)53(69-45)54(30)70-46)61-62(34)78-64-36-12-20-52-44-28-24-40(68-44)48-16-8-32-4-3-31-7-15-47(71-55(31)56(32)72-48)39-23-27-43(67-39)51-19-11-35(63(64)77-61)59(75-51)60(36)76-52/h1-28,65-68H/b45-37-,46-38-,47-39-,48-40-,49-41-,50-42-,51-43-,52-44-
InChIKeyGKIJGXLVLYWGFE-SGIPSKHASA-N
MW997.06 g/mol
LogP14.83
Rot. Bonds

About CID 88944189

CID 88944189 (PubChem CID 88944189) has the molecular formula C64H32N14 and a molecular weight of 997.06 g/mol.

Molecular Properties

Compound NameCID 88944189
PubChem CID88944189
Molecular FormulaC64H32N14
Molecular Weight997.06 g/mol
Exact Mass996.29
IUPAC Name—
SMILESc1cc2ccc3nc2c2nc(ccc12)c1ccc([nH]1)c1ccc2c(n1)c1nc(ccc1c1nc4c5ccc6nc5c5nc(ccc5c4nc21)c1ccc([nH]1)c1ccc2ccc4ccc(nc4c2n1)c1ccc6[nH]1)c1ccc3[nH]1
InChIInChI=1S/C64H32N14/c1-2-30-6-14-46-38-22-26-42(66-38)50-18-10-34-58(74-50)57-33(9-17-49(73-57)41-25-21-37(65-41)45-13-5-29(1)53(69-45)54(30)70-46)61-62(34)78-64-36-12-20-52-44-28-24-40(68-44)48-16-8-32-4-3-31-7-15-47(71-55(31)56(32)72-48)39-23-27-43(67-39)51-19-11-35(63(64)77-61)59(75-51)60(36)76-52/h1-28,65-68H/b45-37-,46-38-,47-39-,48-40-,49-41-,50-42-,51-43-,52-44-
InChIKeyGKIJGXLVLYWGFE-SGIPSKHASA-N
XLogP14.83
TPSA192.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.06
LogP ≤ 514.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene
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4-oxo-7H-benzo[a]phenazine-2-sulfonic acid
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5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 137256687
2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 9184
azirino[2,3-g]indole
CID 140512973
4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol
CID 143828511
7-(10-benzo[b][1,10]phenanthrolin-7-ylanthracen-9-yl)benzo[b][1,10]phenanthroline
CID 134559539
1H-benzimidazole-2-carbonitrile
CID 843858
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
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CID 161271779
CID 161271779
2-methylselanyl-1H-benzimidazole
CID 583074

Frequently Asked Questions

What is the IUPAC name of CID 88944189?
The IUPAC name of CID 88944189 (CID 88944189) is not available.
What is the SMILES notation for CID 88944189?
The canonical SMILES for CID 88944189 is c1cc2ccc3nc2c2nc(ccc12)c1ccc([nH]1)c1ccc2c(n1)c1nc(ccc1c1nc4c5ccc6nc5c5nc(ccc5c4nc21)c1ccc([nH]1)c1ccc2ccc4ccc(nc4c2n1)c1ccc6[nH]1)c1ccc3[nH]1.
What is the InChIKey of CID 88944189?
The InChIKey is GKIJGXLVLYWGFE-SGIPSKHASA-N. The full InChI is InChI=1S/C64H32N14/c1-2-30-6-14-46-38-22-26-42(66-38)50-18-10-34-58(74-50)57-33(9-17-49(73-57)41-25-21-37(65-41)45-13-5-29(1)53(69-45)54(30)70-46)61-62(34)78-64-36-12-20-52-44-28-24-40(68-44)48-16-8-32-4-3-31-7-15-47(71-55(31)56(32)72-48)39-23-27-43(67-39)51-19-11-35(63(64)77-61)59(75-51)60(36)76-52/h1-28,65-68H/b45-37-,46-38-,47-39-,48-40-,49-41-,50-42-,51-43-,52-44-.
What are the key properties of CID 88944189?
CID 88944189 has a molecular weight of 997.06 g/mol, XLogP of 14.83, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88944189 is sourced from PubChem (CID 88944189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).