CID 155643332

C46H38N4Pt — CID 155643332

IUPAC—
SMILESCC1(C)c2cccc3c4ccc(-c5cccc6cc7c([c-]c56)c5ncc6n5c5c(cccc75)C(C)(C)C6(C)C)[c-]c4c4ncc(n4c23)C1(C)C.[Pt+2]
InChIInChI=1S/C46H38N4.Pt/c1-43(2)35-16-10-14-29-28-19-18-26(21-33(28)41-47-23-37(45(43,5)6)49(41)39(29)35)27-13-9-12-25-20-32-30-15-11-17-36-40(30)50-38(46(7,8)44(36,3)4)24-48-42(50)34(32)22-31(25)27;/h9-20,23-24H,1-8H3;/q-2;+2
InChIKeyKILJODFYDJFVNB-UHFFFAOYSA-N
MW841.92 g/mol
LogP11.15
Rot. Bonds1

About CID 155643332

CID 155643332 (PubChem CID 155643332) has the molecular formula C46H38N4Pt and a molecular weight of 841.92 g/mol.

Molecular Properties

Compound NameCID 155643332
PubChem CID155643332
Molecular FormulaC46H38N4Pt
Molecular Weight841.92 g/mol
Exact Mass841.27
IUPAC Name—
SMILESCC1(C)c2cccc3c4ccc(-c5cccc6cc7c([c-]c56)c5ncc6n5c5c(cccc75)C(C)(C)C6(C)C)[c-]c4c4ncc(n4c23)C1(C)C.[Pt+2]
InChIInChI=1S/C46H38N4.Pt/c1-43(2)35-16-10-14-29-28-19-18-26(21-33(28)41-47-23-37(45(43,5)6)49(41)39(29)35)27-13-9-12-25-20-32-30-15-11-17-36-40(30)50-38(46(7,8)44(36,3)4)24-48-42(50)34(32)22-31(25)27;/h9-20,23-24H,1-8H3;/q-2;+2
InChIKeyKILJODFYDJFVNB-UHFFFAOYSA-N
XLogP11.15
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.92
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 156667274
CID 156667274
38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene
CID 156627385
12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 172504692
12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 140825545
10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 118933036
CID 166010749
CID 166010749
12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118915726
CID 58944095
CID 58944095
CID 169309426
CID 169309426
CID 159520218
CID 159520218
6-(1,2-dimethylcyclopropyl)-12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 144958712
7-methyl-4,26-diazaheptacyclo[15.4.3.22,12.01,17.06,11.05,26.016,25]hexacosa-2,4,6,8,10,12(25),13,15-octaene
CID 155394640

Frequently Asked Questions

What is the IUPAC name of CID 155643332?
The IUPAC name of CID 155643332 (CID 155643332) is not available.
What is the SMILES notation for CID 155643332?
The canonical SMILES for CID 155643332 is CC1(C)c2cccc3c4ccc(-c5cccc6cc7c([c-]c56)c5ncc6n5c5c(cccc75)C(C)(C)C6(C)C)[c-]c4c4ncc(n4c23)C1(C)C.[Pt+2].
What is the InChIKey of CID 155643332?
The InChIKey is KILJODFYDJFVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4.Pt/c1-43(2)35-16-10-14-29-28-19-18-26(21-33(28)41-47-23-37(45(43,5)6)49(41)39(29)35)27-13-9-12-25-20-32-30-15-11-17-36-40(30)50-38(46(7,8)44(36,3)4)24-48-42(50)34(32)22-31(25)27;/h9-20,23-24H,1-8H3;/q-2;+2.
What are the key properties of CID 155643332?
CID 155643332 has a molecular weight of 841.92 g/mol, XLogP of 11.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155643332 is sourced from PubChem (CID 155643332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).