CID 101268416

C84H64N8O10 — CID 101268416

IUPAC—
SMILESO=C1N2Cc3cc4c5cc3CN1C1(c3ccccc3)N3Cc6cc7c(cc6CN(C3=O)C21c1ccccc1)OCCOc1ccccc1-c1c2nc(c(c3ccc([nH]3)c(c3nc(c(c6ccc1[nH]6)-c1ccccc1OCCO5)C=C3)-c1ccccc1OCCO4)-c1ccccc1OCCO7)C=C2
InChIInChI=1S/C84H64N8O10/c93-81-89-47-51-43-73-75-45-53(51)49-91(81)84(56-17-5-2-6-18-56)83(89,55-15-3-1-4-16-55)90-48-52-44-74-76(46-54(52)50-92(84)82(90)94)102-42-38-98-72-26-14-10-22-60(72)80-64-30-28-62(86-64)78(58-20-8-12-24-70(58)96-36-40-100-74)66-32-34-68(88-66)79(59-21-9-13-25-71(59)97-37-41-101-75)63-29-27-61(85-63)77(65-31-33-67(80)87-65)57-19-7-11-23-69(57)95-35-39-99-73/h1-34,43-46,87-88H,35-42,47-50H2/b77-61+,77-65-,78-62+,78-66+,79-63+,79-68+,80-64+,80-67+
InChIKeyRZWNJYMRUQMYBB-UKDWJQEMSA-N
MW1345.48 g/mol
LogP16.00
Rot. Bonds2

About CID 101268416

CID 101268416 (PubChem CID 101268416) has the molecular formula C84H64N8O10 and a molecular weight of 1345.48 g/mol.

Molecular Properties

Compound NameCID 101268416
PubChem CID101268416
Molecular FormulaC84H64N8O10
Molecular Weight1345.48 g/mol
Exact Mass1344.47
IUPAC Name—
SMILESO=C1N2Cc3cc4c5cc3CN1C1(c3ccccc3)N3Cc6cc7c(cc6CN(C3=O)C21c1ccccc1)OCCOc1ccccc1-c1c2nc(c(c3ccc([nH]3)c(c3nc(c(c6ccc1[nH]6)-c1ccccc1OCCO5)C=C3)-c1ccccc1OCCO4)-c1ccccc1OCCO7)C=C2
InChIInChI=1S/C84H64N8O10/c93-81-89-47-51-43-73-75-45-53(51)49-91(81)84(56-17-5-2-6-18-56)83(89,55-15-3-1-4-16-55)90-48-52-44-74-76(46-54(52)50-92(84)82(90)94)102-42-38-98-72-26-14-10-22-60(72)80-64-30-28-62(86-64)78(58-20-8-12-24-70(58)96-36-40-100-74)66-32-34-68(88-66)79(59-21-9-13-25-71(59)97-37-41-101-75)63-29-27-61(85-63)77(65-31-33-67(80)87-65)57-19-7-11-23-69(57)95-35-39-99-73/h1-34,43-46,87-88H,35-42,47-50H2/b77-61+,77-65-,78-62+,78-66+,79-63+,79-68+,80-64+,80-67+
InChIKeyRZWNJYMRUQMYBB-UKDWJQEMSA-N
XLogP16.00
TPSA178.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.48
LogP ≤ 516.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 101268416?
The IUPAC name of CID 101268416 (CID 101268416) is not available.
What is the SMILES notation for CID 101268416?
The canonical SMILES for CID 101268416 is O=C1N2Cc3cc4c5cc3CN1C1(c3ccccc3)N3Cc6cc7c(cc6CN(C3=O)C21c1ccccc1)OCCOc1ccccc1-c1c2nc(c(c3ccc([nH]3)c(c3nc(c(c6ccc1[nH]6)-c1ccccc1OCCO5)C=C3)-c1ccccc1OCCO4)-c1ccccc1OCCO7)C=C2.
What is the InChIKey of CID 101268416?
The InChIKey is RZWNJYMRUQMYBB-UKDWJQEMSA-N. The full InChI is InChI=1S/C84H64N8O10/c93-81-89-47-51-43-73-75-45-53(51)49-91(81)84(56-17-5-2-6-18-56)83(89,55-15-3-1-4-16-55)90-48-52-44-74-76(46-54(52)50-92(84)82(90)94)102-42-38-98-72-26-14-10-22-60(72)80-64-30-28-62(86-64)78(58-20-8-12-24-70(58)96-36-40-100-74)66-32-34-68(88-66)79(59-21-9-13-25-71(59)97-37-41-101-75)63-29-27-61(85-63)77(65-31-33-67(80)87-65)57-19-7-11-23-69(57)95-35-39-99-73/h1-34,43-46,87-88H,35-42,47-50H2/b77-61+,77-65-,78-62+,78-66+,79-63+,79-68+,80-64+,80-67+.
What are the key properties of CID 101268416?
CID 101268416 has a molecular weight of 1345.48 g/mol, XLogP of 16.00, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101268416 is sourced from PubChem (CID 101268416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).