CID 140820000

C60H48N12+6 — CID 140820000

IUPAC—
SMILESc1cc2ccc1C[n+]1ccc(cc1)-c1nc3nc(n1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1nc(nc(n1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-3cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C60H48N12/c1-2-44-4-3-43(1)37-67-25-13-49(14-26-67)55-61-57-51-17-29-69(30-18-51)39-45-5-9-47(10-6-45)41-71-33-21-53(22-34-71)59-63-56(50-15-27-68(38-44)28-16-50)64-60(66-59)54-23-35-72(36-24-54)42-48-11-7-46(8-12-48)40-70-31-19-52(20-32-70)58(62-55)65-57/h1-36H,37-42H2/q+6
InChIKeyJIGLSZYHAAPRCS-UHFFFAOYSA-N
MW937.13 g/mol
LogP6.70
Rot. Bonds

About CID 140820000

CID 140820000 (PubChem CID 140820000) has the molecular formula C60H48N12+6 and a molecular weight of 937.13 g/mol.

Molecular Properties

Compound NameCID 140820000
PubChem CID140820000
Molecular FormulaC60H48N12+6
Molecular Weight937.13 g/mol
Exact Mass936.41
IUPAC Name—
SMILESc1cc2ccc1C[n+]1ccc(cc1)-c1nc3nc(n1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1nc(nc(n1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-3cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C60H48N12/c1-2-44-4-3-43(1)37-67-25-13-49(14-26-67)55-61-57-51-17-29-69(30-18-51)39-45-5-9-47(10-6-45)41-71-33-21-53(22-34-71)59-63-56(50-15-27-68(38-44)28-16-50)64-60(66-59)54-23-35-72(36-24-54)42-48-11-7-46(8-12-48)40-70-31-19-52(20-32-70)58(62-55)65-57/h1-36H,37-42H2/q+6
InChIKeyJIGLSZYHAAPRCS-UHFFFAOYSA-N
XLogP6.70
TPSA100.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.13
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide
CID 53309854
12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate
CID 10080118
11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene
CID 101053163
2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene
CID 160819533
5,10-diazoniatricyclo[8.2.2.22,5]hexadeca-1(13),2(16),3,5(15),10(14),11-hexaene
CID 101215330
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 59002233
3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol
CID 11981680
2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide
CID 12629383
9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]carbazole
CID 121381891
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine
CID 58752520

Frequently Asked Questions

What is the IUPAC name of CID 140820000?
The IUPAC name of CID 140820000 (CID 140820000) is not available.
What is the SMILES notation for CID 140820000?
The canonical SMILES for CID 140820000 is c1cc2ccc1C[n+]1ccc(cc1)-c1nc3nc(n1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1nc(nc(n1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-3cc1)-c1cc[n+](cc1)C2.
What is the InChIKey of CID 140820000?
The InChIKey is JIGLSZYHAAPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N12/c1-2-44-4-3-43(1)37-67-25-13-49(14-26-67)55-61-57-51-17-29-69(30-18-51)39-45-5-9-47(10-6-45)41-71-33-21-53(22-34-71)59-63-56(50-15-27-68(38-44)28-16-50)64-60(66-59)54-23-35-72(36-24-54)42-48-11-7-46(8-12-48)40-70-31-19-52(20-32-70)58(62-55)65-57/h1-36H,37-42H2/q+6.
What are the key properties of CID 140820000?
CID 140820000 has a molecular weight of 937.13 g/mol, XLogP of 6.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140820000 is sourced from PubChem (CID 140820000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).