CID 170940427

C60H42N3Na-2 — CID 170940427

IUPAC—
SMILESCC(C)c1c2c3c4c(cc5c6ccccc6n(c2c(C(C)C)c2c6[c-]c(-c7[c-]cccc7)cc7c8ccccc8n(c12)c67)c53)c1ccccc1n4-c1ccccc1.[Na+].[c-]1ccccc1
InChIInChI=1S/C54H37N3.C6H5.Na/c1-30(2)45-47-41-28-33(32-17-7-5-8-18-32)27-38-35-21-12-15-25-43(35)56(50(38)41)53(47)46(31(3)4)48-49-51-39(29-40-37-23-13-16-26-44(37)57(52(40)49)54(45)48)36-22-11-14-24-42(36)55(51)34-19-9-6-10-20-34;1-2-4-6-5-3-1;/h5-17,19-27,29-31H,1-4H3;1-5H;/q-2;-1;+1
InChIKeyBDJVXHZZPWGFLT-UHFFFAOYSA-N
MW828.01 g/mol
LogP13.09
Rot. Bonds4

About CID 170940427

CID 170940427 (PubChem CID 170940427) has the molecular formula C60H42N3Na-2 and a molecular weight of 828.01 g/mol.

Molecular Properties

Compound NameCID 170940427
PubChem CID170940427
Molecular FormulaC60H42N3Na-2
Molecular Weight828.01 g/mol
Exact Mass827.33
IUPAC Name—
SMILESCC(C)c1c2c3c4c(cc5c6ccccc6n(c2c(C(C)C)c2c6[c-]c(-c7[c-]cccc7)cc7c8ccccc8n(c12)c67)c53)c1ccccc1n4-c1ccccc1.[Na+].[c-]1ccccc1
InChIInChI=1S/C54H37N3.C6H5.Na/c1-30(2)45-47-41-28-33(32-17-7-5-8-18-32)27-38-35-21-12-15-25-43(35)56(50(38)41)53(47)46(31(3)4)48-49-51-39(29-40-37-23-13-16-26-44(37)57(52(40)49)54(45)48)36-22-11-14-24-42(36)55(51)34-19-9-6-10-20-34;1-2-4-6-5-3-1;/h5-17,19-27,29-31H,1-4H3;1-5H;/q-2;-1;+1
InChIKeyBDJVXHZZPWGFLT-UHFFFAOYSA-N
XLogP13.09
TPSA13.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.01
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene
CID 170940428
7,29-diphenyl-3,25-di(propan-2-yl)-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5,8,10,12,14,16(46),17,19,21,24,27,30,32,34,36,38(45),39,41,43-henicosaene;13,35-diphenyl-3,25-di(propan-2-yl)-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2(26),3,5(46),6(14),7,9,11,15,17,19,21,24,27(45),28(36),29,31,33,37,39,41,43-henicosaene;14,36-diphenyl-3,25-di(propan-2-yl)-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene;20,42-diphenyl-3,25-di(propan-2-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene;8,30-diphenyl-5,8,27,30-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),9,11,13,16,19(46),20,22,25,28(40),29(37),31,33,35,38,41(45),42-henicosaene
CID 162207258
3,25-dimethyl-14,36-diphenyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 162500997
sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene
CID 164757261
14,36-diphenyl-3,25-di(propan-2-yl)-5,14,27,36-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 146512287
3,4,12,13-tetramethyl-17-phenyl-5,8,11,17-tetrazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene
CID 167116553
17-(3,5-diphenylphenyl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 163723799
17-(9-phenylpyrido[3,4-b]indol-6-yl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene
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Frequently Asked Questions

What is the IUPAC name of CID 170940427?
The IUPAC name of CID 170940427 (CID 170940427) is not available.
What is the SMILES notation for CID 170940427?
The canonical SMILES for CID 170940427 is CC(C)c1c2c3c4c(cc5c6ccccc6n(c2c(C(C)C)c2c6[c-]c(-c7[c-]cccc7)cc7c8ccccc8n(c12)c67)c53)c1ccccc1n4-c1ccccc1.[Na+].[c-]1ccccc1.
What is the InChIKey of CID 170940427?
The InChIKey is BDJVXHZZPWGFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3.C6H5.Na/c1-30(2)45-47-41-28-33(32-17-7-5-8-18-32)27-38-35-21-12-15-25-43(35)56(50(38)41)53(47)46(31(3)4)48-49-51-39(29-40-37-23-13-16-26-44(37)57(52(40)49)54(45)48)36-22-11-14-24-42(36)55(51)34-19-9-6-10-20-34;1-2-4-6-5-3-1;/h5-17,19-27,29-31H,1-4H3;1-5H;/q-2;-1;+1.
What are the key properties of CID 170940427?
CID 170940427 has a molecular weight of 828.01 g/mol, XLogP of 13.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170940427 is sourced from PubChem (CID 170940427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).