CID 171048196

C98H78N4O2 — CID 171048196

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])cc3-c3cc5c(cc3-c3ccccc3-4)C(C)(C)CCC5(C)C)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]

InChIInChI=1S/C98H78N4O2/c1-60-24-22-25-61(2)93(60)69-51-79(64-38-41-91-82(49-64)78-35-19-21-37-90(78)104-91)94-84(52-69)81-58-86-85(97(6,7)43-44-98(86,8)9)57-80(81)74-32-16-17-33-75(74)83-50-68(67-47-65(62-26-12-10-13-27-62)46-66(48-67)63-28-14-11-15-29-63)53-89-95(83)101(94)59-100(89)71-30-23-31-72(55-71)103-73-39-40-77-76-34-18-20-36-87(76)102(88(77)56-73)92-54-70(42-45-99-92)96(3,4)5/h10-42,45-58H,43-44H2,1-9H3/i1D3,2D3,10D,11D,12D,13D,14D,15D,26D,27D,28D,29D,46D,47D,48D

InChIKeyKYWUAIJCGFWMDV-UEADEMJFSA-N

MW1362.84 g/mol

LogP25.80

Rot. Bonds11

About CID 171048196

CID 171048196 (PubChem CID 171048196) has the molecular formula C98H78N4O2 and a molecular weight of 1362.84 g/mol.

Molecular Properties

Compound Name	CID 171048196
PubChem CID	171048196
Molecular Formula	C98H78N4O2
Molecular Weight	1362.84 g/mol
Exact Mass	1361.73
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])cc3-c3cc5c(cc3-c3ccccc3-4)C(C)(C)CCC5(C)C)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChI	InChI=1S/C98H78N4O2/c1-60-24-22-25-61(2)93(60)69-51-79(64-38-41-91-82(49-64)78-35-19-21-37-90(78)104-91)94-84(52-69)81-58-86-85(97(6,7)43-44-98(86,8)9)57-80(81)74-32-16-17-33-75(74)83-50-68(67-47-65(62-26-12-10-13-27-62)46-66(48-67)63-28-14-11-15-29-63)53-89-95(83)101(94)59-100(89)71-30-23-31-72(55-71)103-73-39-40-77-76-34-18-20-36-87(76)102(88(77)56-73)92-54-70(42-45-99-92)96(3,4)5/h10-42,45-58H,43-44H2,1-9H3/i1D3,2D3,10D,11D,12D,13D,14D,15D,26D,27D,28D,29D,46D,47D,48D
InChIKey	KYWUAIJCGFWMDV-UEADEMJFSA-N
XLogP	25.80
TPSA	49.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1362.84
LogP ≤ 5	25.80
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 171048196?

The IUPAC name of CID 171048196 (CID 171048196) is not available.

What is the SMILES notation for CID 171048196?

The canonical SMILES for CID 171048196 is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])cc3-c3cc5c(cc3-c3ccccc3-4)C(C)(C)CCC5(C)C)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171048196?

The InChIKey is KYWUAIJCGFWMDV-UEADEMJFSA-N. The full InChI is InChI=1S/C98H78N4O2/c1-60-24-22-25-61(2)93(60)69-51-79(64-38-41-91-82(49-64)78-35-19-21-37-90(78)104-91)94-84(52-69)81-58-86-85(97(6,7)43-44-98(86,8)9)57-80(81)74-32-16-17-33-75(74)83-50-68(67-47-65(62-26-12-10-13-27-62)46-66(48-67)63-28-14-11-15-29-63)53-89-95(83)101(94)59-100(89)71-30-23-31-72(55-71)103-73-39-40-77-76-34-18-20-36-87(76)102(88(77)56-73)92-54-70(42-45-99-92)96(3,4)5/h10-42,45-58H,43-44H2,1-9H3/i1D3,2D3,10D,11D,12D,13D,14D,15D,26D,27D,28D,29D,46D,47D,48D.

What are the key properties of CID 171048196?

CID 171048196 has a molecular weight of 1362.84 g/mol, XLogP of 25.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171048196 is sourced from PubChem (CID 171048196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).