CID 174112899

C78H74B6N4O — CID 174112899

IUPAC—

SMILES[B]c1c([B])c([B])c(-c2cc(C(C)(C)C)ccc2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3)c3c2c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)C)cc2)c([B])c1[B]

InChIInChI=1S/C78H74B6N4O/c1-74(2,3)45-26-33-52(34-27-45)86-60-43-54(85(50-22-18-16-19-23-50)51-24-20-17-21-25-51)44-61-69(60)84(73-71(86)57-42-49(78(13,14)15)32-39-62(57)89-73)72-70(56-41-48(77(10,11)12)31-38-59(56)87(72)53-35-28-46(29-36-53)75(4,5)6)88(61)58-37-30-47(76(7,8)9)40-55(58)63-64(79)66(81)68(83)67(82)65(63)80/h16-44H,1-15H3

InChIKeyKCIIKBBGJSATON-UHFFFAOYSA-N

MW1148.35 g/mol

LogP14.05

Rot. Bonds7

About CID 174112899

CID 174112899 (PubChem CID 174112899) has the molecular formula C78H74B6N4O and a molecular weight of 1148.35 g/mol.

Molecular Properties

Compound Name	CID 174112899
PubChem CID	174112899
Molecular Formula	C78H74B6N4O
Molecular Weight	1148.35 g/mol
Exact Mass	1148.64
IUPAC Name	—
SMILES	[B]c1c([B])c([B])c(-c2cc(C(C)(C)C)ccc2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3)c3c2c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)C)cc2)c([B])c1[B]
InChI	InChI=1S/C78H74B6N4O/c1-74(2,3)45-26-33-52(34-27-45)86-60-43-54(85(50-22-18-16-19-23-50)51-24-20-17-21-25-51)44-61-69(60)84(73-71(86)57-42-49(78(13,14)15)32-39-62(57)89-73)72-70(56-41-48(77(10,11)12)31-38-59(56)87(72)53-35-28-46(29-36-53)75(4,5)6)88(61)58-37-30-47(76(7,8)9)40-55(58)63-64(79)66(81)68(83)67(82)65(63)80/h16-44H,1-15H3
InChIKey	KCIIKBBGJSATON-UHFFFAOYSA-N
XLogP	14.05
TPSA	27.79 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.35
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174112899?

The IUPAC name of CID 174112899 (CID 174112899) is not available.

What is the SMILES notation for CID 174112899?

The canonical SMILES for CID 174112899 is [B]c1c([B])c([B])c(-c2cc(C(C)(C)C)ccc2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3)c3c2c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)C)cc2)c([B])c1[B].

What is the InChIKey of CID 174112899?

The InChIKey is KCIIKBBGJSATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74B6N4O/c1-74(2,3)45-26-33-52(34-27-45)86-60-43-54(85(50-22-18-16-19-23-50)51-24-20-17-21-25-51)44-61-69(60)84(73-71(86)57-42-49(78(13,14)15)32-39-62(57)89-73)72-70(56-41-48(77(10,11)12)31-38-59(56)87(72)53-35-28-46(29-36-53)75(4,5)6)88(61)58-37-30-47(76(7,8)9)40-55(58)63-64(79)66(81)68(83)67(82)65(63)80/h16-44H,1-15H3.

What are the key properties of CID 174112899?

CID 174112899 has a molecular weight of 1148.35 g/mol, XLogP of 14.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174112899 is sourced from PubChem (CID 174112899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).