CID 174027904

C64H58B11N3S — CID 174027904

IUPAC—

SMILES[B]c1c([B])c([B])c(N(c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2ccc4c(sc5cc(C(C)(C)C)ccc54)c2N3c2c(C)cc(C(C)(C)C)cc2C)c2c([B])c([B])c([B])c([B])c2[B])c([B])c1[B]

InChIInChI=1S/C64H58B11N3S/c1-29-22-32(61(6,7)8)23-30(2)54(29)77-40-27-34(76(57-49(71)45(67)43(65)46(68)50(57)72)58-51(73)47(69)44(66)48(70)52(58)74)28-41-53(40)75(38-19-18-36-35-17-16-31(60(3,4)5)26-42(35)79-59(36)56(38)77)39-25-33(62(9,10)11)24-37-55(39)78(41)64(13)21-15-14-20-63(37,64)12/h16-19,22-28H,14-15,20-21H2,1-13H3

InChIKeyRJOFSTNEPRIBLK-UHFFFAOYSA-N

MW1020.19 g/mol

LogP4.33

Rot. Bonds4

About CID 174027904

CID 174027904 (PubChem CID 174027904) has the molecular formula C64H58B11N3S and a molecular weight of 1020.19 g/mol.

Molecular Properties

Compound Name	CID 174027904
PubChem CID	174027904
Molecular Formula	C64H58B11N3S
Molecular Weight	1020.19 g/mol
Exact Mass	1021.54
IUPAC Name	—
SMILES	[B]c1c([B])c([B])c(N(c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2ccc4c(sc5cc(C(C)(C)C)ccc54)c2N3c2c(C)cc(C(C)(C)C)cc2C)c2c([B])c([B])c([B])c([B])c2[B])c([B])c1[B]
InChI	InChI=1S/C64H58B11N3S/c1-29-22-32(61(6,7)8)23-30(2)54(29)77-40-27-34(76(57-49(71)45(67)43(65)46(68)50(57)72)58-51(73)47(69)44(66)48(70)52(58)74)28-41-53(40)75(38-19-18-36-35-17-16-31(60(3,4)5)26-42(35)79-59(36)56(38)77)39-25-33(62(9,10)11)24-37-55(39)78(41)64(13)21-15-14-20-63(37,64)12/h16-19,22-28H,14-15,20-21H2,1-13H3
InChIKey	RJOFSTNEPRIBLK-UHFFFAOYSA-N
XLogP	4.33
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1020.19
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174027904?

The IUPAC name of CID 174027904 (CID 174027904) is not available.

What is the SMILES notation for CID 174027904?

The canonical SMILES for CID 174027904 is [B]c1c([B])c([B])c(N(c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2ccc4c(sc5cc(C(C)(C)C)ccc54)c2N3c2c(C)cc(C(C)(C)C)cc2C)c2c([B])c([B])c([B])c([B])c2[B])c([B])c1[B].

What is the InChIKey of CID 174027904?

The InChIKey is RJOFSTNEPRIBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58B11N3S/c1-29-22-32(61(6,7)8)23-30(2)54(29)77-40-27-34(76(57-49(71)45(67)43(65)46(68)50(57)72)58-51(73)47(69)44(66)48(70)52(58)74)28-41-53(40)75(38-19-18-36-35-17-16-31(60(3,4)5)26-42(35)79-59(36)56(38)77)39-25-33(62(9,10)11)24-37-55(39)78(41)64(13)21-15-14-20-63(37,64)12/h16-19,22-28H,14-15,20-21H2,1-13H3.

What are the key properties of CID 174027904?

CID 174027904 has a molecular weight of 1020.19 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174027904 is sourced from PubChem (CID 174027904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).