CID 171047668

C88H60N4O2 — CID 171047668

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(-c4ccc5oc6ccccc6c5c4)cccc2-3)c([2H])c1[2H]

InChIInChI=1S/C88H60N4O2/c1-88(2,3)64-44-45-89-84(52-64)92-79-38-17-15-31-71(79)72-42-41-67(54-80(72)92)93-66-29-19-28-65(53-66)90-55-91-86-69(59-40-43-83-77(49-59)73-32-16-18-39-82(73)94-83)35-21-37-76(86)75-36-20-34-68(58-26-11-6-12-27-58)85(75)74-33-14-13-30-70(74)78-50-63(51-81(90)87(78)91)62-47-60(56-22-7-4-8-23-56)46-61(48-62)57-24-9-5-10-25-57/h4-54H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,22D,23D,24D,25D,26D,27D,46D,47D,48D

InChIKeyIDBUEWHWIGOAKN-ZWUXVCDESA-N

MW1223.58 g/mol

LogP22.84

Rot. Bonds9

About CID 171047668

CID 171047668 (PubChem CID 171047668) has the molecular formula C88H60N4O2 and a molecular weight of 1223.58 g/mol.

Molecular Properties

Compound Name	CID 171047668
PubChem CID	171047668
Molecular Formula	C88H60N4O2
Molecular Weight	1223.58 g/mol
Exact Mass	1222.58
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(-c4ccc5oc6ccccc6c5c4)cccc2-3)c([2H])c1[2H]
InChI	InChI=1S/C88H60N4O2/c1-88(2,3)64-44-45-89-84(52-64)92-79-38-17-15-31-71(79)72-42-41-67(54-80(72)92)93-66-29-19-28-65(53-66)90-55-91-86-69(59-40-43-83-77(49-59)73-32-16-18-39-82(73)94-83)35-21-37-76(86)75-36-20-34-68(58-26-11-6-12-27-58)85(75)74-33-14-13-30-70(74)78-50-63(51-81(90)87(78)91)62-47-60(56-22-7-4-8-23-56)46-61(48-62)57-24-9-5-10-25-57/h4-54H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,22D,23D,24D,25D,26D,27D,46D,47D,48D
InChIKey	IDBUEWHWIGOAKN-ZWUXVCDESA-N
XLogP	22.84
TPSA	49.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.58
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171047668?

The IUPAC name of CID 171047668 (CID 171047668) is not available.

What is the SMILES notation for CID 171047668?

The canonical SMILES for CID 171047668 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c(-c4ccc5oc6ccccc6c5c4)cccc2-3)c([2H])c1[2H].

What is the InChIKey of CID 171047668?

The InChIKey is IDBUEWHWIGOAKN-ZWUXVCDESA-N. The full InChI is InChI=1S/C88H60N4O2/c1-88(2,3)64-44-45-89-84(52-64)92-79-38-17-15-31-71(79)72-42-41-67(54-80(72)92)93-66-29-19-28-65(53-66)90-55-91-86-69(59-40-43-83-77(49-59)73-32-16-18-39-82(73)94-83)35-21-37-76(86)75-36-20-34-68(58-26-11-6-12-27-58)85(75)74-33-14-13-30-70(74)78-50-63(51-81(90)87(78)91)62-47-60(56-22-7-4-8-23-56)46-61(48-62)57-24-9-5-10-25-57/h4-54H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,22D,23D,24D,25D,26D,27D,46D,47D,48D.

What are the key properties of CID 171047668?

CID 171047668 has a molecular weight of 1223.58 g/mol, XLogP of 22.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047668 is sourced from PubChem (CID 171047668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).