CID 157143042

C193H157B4N19O5Pt4-6 — CID 157143042

IUPAC—

SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)N(c3ccccc3)B(c3ccccc3)N4c3ccccn3)[c-]c2-n2[c-][n+](-c3ccccc3)c3cccc1c32.Cc1cccc(C)c1B1N(c2cc(C(C)(C)C)ccn2)c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c4c(cc3)c3cccc5c3n3c(c(-c6ccccc6)nc43)C(C)(C)C5(C)C)[c-]c2N1c1cc(C(C)(C)C)ccn1.[Pt+2].[Pt].[Pt].[Pt]

InChIInChI=1S/C51H44BN5O.C50H45BN4O2.C47H36BN5O.C45H32BN5O.4Pt/c1-34-16-14-17-35(2)48(34)52-56(38-20-12-9-13-21-38)43-27-25-40(32-46(43)57(52)47-30-36(28-29-53-47)50(3,4)5)58-39-24-26-41-45(31-39)55-33-54(37-18-10-8-11-19-37)44-23-15-22-42(49(44)55)51(41,6)7;1-30-15-13-16-31(2)43(30)51-55(42-27-33(25-26-52-42)48(3,4)5)40-29-35(22-24-41(40)57-51)56-34-21-23-36-37-19-14-20-39-45(37)54-46(50(8,9)49(39,6)7)44(32-17-11-10-12-18-32)53-47(54)38(36)28-34;1-32-15-13-16-33(2)45(32)48-52(35-19-9-6-10-20-35)40-27-25-37(30-43(40)53(48)44-23-11-12-28-49-44)54-36-24-26-38-42(29-36)51-31-50(34-17-7-5-8-18-34)41-22-14-21-39(46(41)51)47(38,3)4;1-45(2)37-26-24-35(29-41(37)49-31-48(33-17-8-4-9-18-33)40-22-14-21-38(45)44(40)49)52-36-25-27-39-42(30-36)51(43-23-12-13-28-47-43)46(32-15-6-3-7-16-32)50(39)34-19-10-5-11-20-34;;;;/h8-30H,1-7H3;10-27H,1-9H3;5-28H,1-4H3;3-28H,1-2H3;;;;/q4*-2;;;;+2

InChIKeyDHARPOSXJIJEJT-UHFFFAOYSA-N

MW3646.07 g/mol

LogP40.48

Rot. Bonds23

About CID 157143042

CID 157143042 (PubChem CID 157143042) has the molecular formula C193H157B4N19O5Pt4-6 and a molecular weight of 3646.07 g/mol.

Molecular Properties

Compound Name	CID 157143042
PubChem CID	157143042
Molecular Formula	C193H157B4N19O5Pt4-6
Molecular Weight	3646.07 g/mol
Exact Mass	3644.16
IUPAC Name	—
SMILES	CC1(C)c2ccc(Oc3[c-]c4c(cc3)N(c3ccccc3)B(c3ccccc3)N4c3ccccn3)[c-]c2-n2[c-][n+](-c3ccccc3)c3cccc1c32.Cc1cccc(C)c1B1N(c2cc(C(C)(C)C)ccn2)c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c4c(cc3)c3cccc5c3n3c(c(-c6ccccc6)nc43)C(C)(C)C5(C)C)[c-]c2N1c1cc(C(C)(C)C)ccn1.[Pt+2].[Pt].[Pt].[Pt]
InChI	InChI=1S/C51H44BN5O.C50H45BN4O2.C47H36BN5O.C45H32BN5O.4Pt/c1-34-16-14-17-35(2)48(34)52-56(38-20-12-9-13-21-38)43-27-25-40(32-46(43)57(52)47-30-36(28-29-53-47)50(3,4)5)58-39-24-26-41-45(31-39)55-33-54(37-18-10-8-11-19-37)44-23-15-22-42(49(44)55)51(41,6)7;1-30-15-13-16-31(2)43(30)51-55(42-27-33(25-26-52-42)48(3,4)5)40-29-35(22-24-41(40)57-51)56-34-21-23-36-37-19-14-20-39-45(37)54-46(50(8,9)49(39,6)7)44(32-17-11-10-12-18-32)53-47(54)38(36)28-34;1-32-15-13-16-33(2)45(32)48-52(35-19-9-6-10-20-35)40-27-25-37(30-43(40)53(48)44-23-11-12-28-49-44)54-36-24-26-38-42(29-36)51-31-50(34-17-7-5-8-18-34)41-22-14-21-39(46(41)51)47(38,3)4;1-45(2)37-26-24-35(29-41(37)49-31-48(33-17-8-4-9-18-33)40-22-14-21-38(45)44(40)49)52-36-25-27-39-42(30-36)51(43-23-12-13-28-47-43)46(32-15-6-3-7-16-32)50(39)34-19-10-5-11-20-34;;;;/h8-30H,1-7H3;10-27H,1-9H3;5-28H,1-4H3;3-28H,1-2H3;;;;/q4*-2;;;;+2
InChIKey	DHARPOSXJIJEJT-UHFFFAOYSA-N
XLogP	40.48
TPSA	164.12 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	23
Heavy Atoms	225
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3646.07
LogP ≤ 5	40.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157143042?

The IUPAC name of CID 157143042 (CID 157143042) is not available.

What is the SMILES notation for CID 157143042?

The canonical SMILES for CID 157143042 is CC1(C)c2ccc(Oc3[c-]c4c(cc3)N(c3ccccc3)B(c3ccccc3)N4c3ccccn3)[c-]c2-n2[c-][n+](-c3ccccc3)c3cccc1c32.Cc1cccc(C)c1B1N(c2cc(C(C)(C)C)ccn2)c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1N(c2ccccn2)c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc2N1c1ccccc1.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c4c(cc3)c3cccc5c3n3c(c(-c6ccccc6)nc43)C(C)(C)C5(C)C)[c-]c2N1c1cc(C(C)(C)C)ccn1.[Pt+2].[Pt].[Pt].[Pt].

What is the InChIKey of CID 157143042?

The InChIKey is DHARPOSXJIJEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44BN5O.C50H45BN4O2.C47H36BN5O.C45H32BN5O.4Pt/c1-34-16-14-17-35(2)48(34)52-56(38-20-12-9-13-21-38)43-27-25-40(32-46(43)57(52)47-30-36(28-29-53-47)50(3,4)5)58-39-24-26-41-45(31-39)55-33-54(37-18-10-8-11-19-37)44-23-15-22-42(49(44)55)51(41,6)7;1-30-15-13-16-31(2)43(30)51-55(42-27-33(25-26-52-42)48(3,4)5)40-29-35(22-24-41(40)57-51)56-34-21-23-36-37-19-14-20-39-45(37)54-46(50(8,9)49(39,6)7)44(32-17-11-10-12-18-32)53-47(54)38(36)28-34;1-32-15-13-16-33(2)45(32)48-52(35-19-9-6-10-20-35)40-27-25-37(30-43(40)53(48)44-23-11-12-28-49-44)54-36-24-26-38-42(29-36)51-31-50(34-17-7-5-8-18-34)41-22-14-21-39(46(41)51)47(38,3)4;1-45(2)37-26-24-35(29-41(37)49-31-48(33-17-8-4-9-18-33)40-22-14-21-38(45)44(40)49)52-36-25-27-39-42(30-36)51(43-23-12-13-28-47-43)46(32-15-6-3-7-16-32)50(39)34-19-10-5-11-20-34;;;;/h8-30H,1-7H3;10-27H,1-9H3;5-28H,1-4H3;3-28H,1-2H3;;;;/q4*-2;;;;+2.

What are the key properties of CID 157143042?

CID 157143042 has a molecular weight of 3646.07 g/mol, XLogP of 40.48, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157143042 is sourced from PubChem (CID 157143042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).