CID 171046495

C84H67N5O — CID 171046495

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c([2H])c([2H])c6c(c5[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C6(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(c42)-c2ccccc2-3)c([2H])c1[2H]

InChIInChI=1S/C84H67N5O/c1-82(2,3)56-42-45-85-78(49-56)89-74-36-18-15-30-65(74)66-40-39-59(51-76(66)89)90-58-25-19-24-57(50-58)86-52-87-80-68(33-21-37-75(80)88-72-34-16-13-28-63(72)64-29-14-17-35-73(64)88)79-60(53-22-9-8-10-23-53)31-20-32-67(79)61-26-11-12-27-62(61)69-46-55(48-77(86)81(69)87)54-38-41-70-71(47-54)84(6,7)44-43-83(70,4)5/h8-42,45-51H,43-44H2,1-7H3/i4D3,5D3,6D3,7D3,8D,9D,10D,22D,23D,38D,41D,43D2,44D2,47D

InChIKeyBWEROTYKZRQLTF-PZUHUKHCSA-N

MW1186.64 g/mol

LogP21.38

Rot. Bonds11

About CID 171046495

CID 171046495 (PubChem CID 171046495) has the molecular formula C84H67N5O and a molecular weight of 1186.64 g/mol.

Molecular Properties

Compound Name	CID 171046495
PubChem CID	171046495
Molecular Formula	C84H67N5O
Molecular Weight	1186.64 g/mol
Exact Mass	1185.69
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c([2H])c([2H])c6c(c5[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C6(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(c42)-c2ccccc2-3)c([2H])c1[2H]
InChI	InChI=1S/C84H67N5O/c1-82(2,3)56-42-45-85-78(49-56)89-74-36-18-15-30-65(74)66-40-39-59(51-76(66)89)90-58-25-19-24-57(50-58)86-52-87-80-68(33-21-37-75(80)88-72-34-16-13-28-63(72)64-29-14-17-35-73(64)88)79-60(53-22-9-8-10-23-53)31-20-32-67(79)61-26-11-12-27-62(61)69-46-55(48-77(86)81(69)87)54-38-41-70-71(47-54)84(6,7)44-43-83(70,4)5/h8-42,45-51H,43-44H2,1-7H3/i4D3,5D3,6D3,7D3,8D,9D,10D,22D,23D,38D,41D,43D2,44D2,47D
InChIKey	BWEROTYKZRQLTF-PZUHUKHCSA-N
XLogP	21.38
TPSA	40.79 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.64
LogP ≤ 5	21.38
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 171046495?

The IUPAC name of CID 171046495 (CID 171046495) is not available.

What is the SMILES notation for CID 171046495?

The canonical SMILES for CID 171046495 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c([2H])c([2H])c6c(c5[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C6(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(c42)-c2ccccc2-3)c([2H])c1[2H].

What is the InChIKey of CID 171046495?

The InChIKey is BWEROTYKZRQLTF-PZUHUKHCSA-N. The full InChI is InChI=1S/C84H67N5O/c1-82(2,3)56-42-45-85-78(49-56)89-74-36-18-15-30-65(74)66-40-39-59(51-76(66)89)90-58-25-19-24-57(50-58)86-52-87-80-68(33-21-37-75(80)88-72-34-16-13-28-63(72)64-29-14-17-35-73(64)88)79-60(53-22-9-8-10-23-53)31-20-32-67(79)61-26-11-12-27-62(61)69-46-55(48-77(86)81(69)87)54-38-41-70-71(47-54)84(6,7)44-43-83(70,4)5/h8-42,45-51H,43-44H2,1-7H3/i4D3,5D3,6D3,7D3,8D,9D,10D,22D,23D,38D,41D,43D2,44D2,47D.

What are the key properties of CID 171046495?

CID 171046495 has a molecular weight of 1186.64 g/mol, XLogP of 21.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046495 is sourced from PubChem (CID 171046495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).