CID 168811460

C60H39N5OPt — CID 168811460

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c5nc5c6ccccc6n6c7ccccc7c7cccc(c8ccccc8c54)c76)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C60H39N5O.Pt/c1-60(2,3)36-31-32-61-55(33-36)63-50-23-10-7-17-42(50)44-30-28-38(35-54(44)63)66-37-27-29-40-41-16-6-12-25-52(41)65-58-46-19-5-4-15-39(46)45-21-14-22-47-43-18-8-11-24-51(43)64(57(45)47)53-26-13-9-20-48(53)56(58)62-59(65)49(40)34-37;/h4-33H,1-3H3;/q-2;+2
InChIKeyLNLTWSRPCQLRFG-UHFFFAOYSA-N
MW1041.08 g/mol
LogP15.40
Rot. Bonds3

About CID 168811460

CID 168811460 (PubChem CID 168811460) has the molecular formula C60H39N5OPt and a molecular weight of 1041.08 g/mol.

Molecular Properties

Compound NameCID 168811460
PubChem CID168811460
Molecular FormulaC60H39N5OPt
Molecular Weight1041.08 g/mol
Exact Mass1040.28
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c5nc5c6ccccc6n6c7ccccc7c7cccc(c8ccccc8c54)c76)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C60H39N5O.Pt/c1-60(2,3)36-31-32-61-55(33-36)63-50-23-10-7-17-42(50)44-30-28-38(35-54(44)63)66-37-27-29-40-41-16-6-12-25-52(41)65-58-46-19-5-4-15-39(46)45-21-14-22-47-43-18-8-11-24-51(43)64(57(45)47)53-26-13-9-20-48(53)56(58)62-59(65)49(40)34-37;/h4-33H,1-3H3;/q-2;+2
InChIKeyLNLTWSRPCQLRFG-UHFFFAOYSA-N
XLogP15.40
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.08
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

19-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-1,9,23-triazadecacyclo[29.10.1.02,7.08,24.09,22.010,15.016,21.025,30.035,42.036,41]dotetraconta-2,4,6,8(24),10,12,14,16(21),17,19,22,25,27,29,31(42),32,34,36,38,40-icosaene
CID 168811501
CID 164778969
CID 164778969
CID 154611166
CID 154611166
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446547
CID 164704232
CID 164704232
CID 154610967
CID 154610967
8-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene;platinum(2+)
CID 169289161
10-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum(2+)
CID 176782344
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-3-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446598
9-[9-(4-tert-butyl-2-pyridinyl)-7-[3-(2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-8H-carbazol-8-id-3-yl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21,23,25,27(31),28-pentadecaene;platinum
CID 166562689
5-tert-butyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154610586
5-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,3-dimethylbenzimidazolo[1,2-a]benzimidazole;platinum(2+)
CID 169289231

Frequently Asked Questions

What is the IUPAC name of CID 168811460?
The IUPAC name of CID 168811460 (CID 168811460) is not available.
What is the SMILES notation for CID 168811460?
The canonical SMILES for CID 168811460 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c5nc5c6ccccc6n6c7ccccc7c7cccc(c8ccccc8c54)c76)ccc3c3ccccc32)c1.[Pt+2].
What is the InChIKey of CID 168811460?
The InChIKey is LNLTWSRPCQLRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5O.Pt/c1-60(2,3)36-31-32-61-55(33-36)63-50-23-10-7-17-42(50)44-30-28-38(35-54(44)63)66-37-27-29-40-41-16-6-12-25-52(41)65-58-46-19-5-4-15-39(46)45-21-14-22-47-43-18-8-11-24-51(43)64(57(45)47)53-26-13-9-20-48(53)56(58)62-59(65)49(40)34-37;/h4-33H,1-3H3;/q-2;+2.
What are the key properties of CID 168811460?
CID 168811460 has a molecular weight of 1041.08 g/mol, XLogP of 15.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168811460 is sourced from PubChem (CID 168811460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).