CID 177058691

C61H55B11N3 — CID 177058691

IUPAC—

SMILES[B]c1c([B])c([B])c(N2c3ccc4c(c3)N(c3cc(C(C)(C)C)cc5c3B4c3cc4c(cc3N5c3c(C)cc(C(C)(C)C)cc3C)C(C)(C)CCC4(C)C)c3c(C)cccc3[B]c3c([B])c([B])c([B])c([B])c32)c([B])c1[B]

InChIInChI=1S/C61H55B11N3/c1-28-15-14-16-36-55(28)75-39-25-33(73(56-49(68)45(64)43(62)46(65)50(56)69)57-51(70)47(66)44(63)48(67)52(57)71-36)17-18-37(39)72-38-26-34-35(61(12,13)20-19-60(34,10)11)27-40(38)74(41-23-32(59(7,8)9)24-42(75)53(41)72)54-29(2)21-31(22-30(54)3)58(4,5)6/h14-18,21-27H,19-20H2,1-13H3

InChIKeyCHKYNMZGKPOENM-UHFFFAOYSA-N

MW949.06 g/mol

LogP2.22

Rot. Bonds2

About CID 177058691

CID 177058691 (PubChem CID 177058691) has the molecular formula C61H55B11N3 and a molecular weight of 949.06 g/mol.

Molecular Properties

Compound Name	CID 177058691
PubChem CID	177058691
Molecular Formula	C61H55B11N3
Molecular Weight	949.06 g/mol
Exact Mass	950.54
IUPAC Name	—
SMILES	[B]c1c([B])c([B])c(N2c3ccc4c(c3)N(c3cc(C(C)(C)C)cc5c3B4c3cc4c(cc3N5c3c(C)cc(C(C)(C)C)cc3C)C(C)(C)CCC4(C)C)c3c(C)cccc3[B]c3c([B])c([B])c([B])c([B])c32)c([B])c1[B]
InChI	InChI=1S/C61H55B11N3/c1-28-15-14-16-36-55(28)75-39-25-33(73(56-49(68)45(64)43(62)46(65)50(56)69)57-51(70)47(66)44(63)48(67)52(57)71-36)17-18-37(39)72-38-26-34-35(61(12,13)20-19-60(34,10)11)27-40(38)74(41-23-32(59(7,8)9)24-42(75)53(41)72)54-29(2)21-31(22-30(54)3)58(4,5)6/h14-18,21-27H,19-20H2,1-13H3
InChIKey	CHKYNMZGKPOENM-UHFFFAOYSA-N
XLogP	2.22
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	949.06
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 177058691?

The IUPAC name of CID 177058691 (CID 177058691) is not available.

What is the SMILES notation for CID 177058691?

The canonical SMILES for CID 177058691 is [B]c1c([B])c([B])c(N2c3ccc4c(c3)N(c3cc(C(C)(C)C)cc5c3B4c3cc4c(cc3N5c3c(C)cc(C(C)(C)C)cc3C)C(C)(C)CCC4(C)C)c3c(C)cccc3[B]c3c([B])c([B])c([B])c([B])c32)c([B])c1[B].

What is the InChIKey of CID 177058691?

The InChIKey is CHKYNMZGKPOENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55B11N3/c1-28-15-14-16-36-55(28)75-39-25-33(73(56-49(68)45(64)43(62)46(65)50(56)69)57-51(70)47(66)44(63)48(67)52(57)71-36)17-18-37(39)72-38-26-34-35(61(12,13)20-19-60(34,10)11)27-40(38)74(41-23-32(59(7,8)9)24-42(75)53(41)72)54-29(2)21-31(22-30(54)3)58(4,5)6/h14-18,21-27H,19-20H2,1-13H3.

What are the key properties of CID 177058691?

CID 177058691 has a molecular weight of 949.06 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177058691 is sourced from PubChem (CID 177058691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).