CID 163963402

C48H56IN12O4- — CID 163963402

IUPAC—
SMILESCc1cc(Nc2nc(Nc3ccc(OCCO)cc3)nc(N3CCCCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccc(OCCO[IH-])cc3)nc(N3CCCCC3)n2)cc1C
InChIInChI=1S/C48H55IN12O4/c1-33-31-39(52-45-54-43(56-47(58-45)60-23-5-3-6-24-60)50-37-15-19-41(20-16-37)63-28-27-62)13-11-35(33)9-10-36-12-14-40(32-34(36)2)53-46-55-44(57-48(59-46)61-25-7-4-8-26-61)51-38-17-21-42(22-18-38)64-29-30-65-49/h9-22,31-32,62H,3-8,23-30H2,1-2H3,(H2,50,52,54,56,58)(H2,51,53,55,57,59)/q-1/b10-9+
InChIKeyDEINWRGWFHKSGM-MDZDMXLPSA-N
MW991.96 g/mol
LogP5.77
Rot. Bonds19

About CID 163963402

CID 163963402 (PubChem CID 163963402) has the molecular formula C48H56IN12O4- and a molecular weight of 991.96 g/mol.

Molecular Properties

Compound NameCID 163963402
PubChem CID163963402
Molecular FormulaC48H56IN12O4-
Molecular Weight991.96 g/mol
Exact Mass991.36
IUPAC Name—
SMILESCc1cc(Nc2nc(Nc3ccc(OCCO)cc3)nc(N3CCCCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccc(OCCO[IH-])cc3)nc(N3CCCCC3)n2)cc1C
InChIInChI=1S/C48H55IN12O4/c1-33-31-39(52-45-54-43(56-47(58-45)60-23-5-3-6-24-60)50-37-15-19-41(20-16-37)63-28-27-62)13-11-35(33)9-10-36-12-14-40(32-34(36)2)53-46-55-44(57-48(59-46)61-25-7-4-8-26-61)51-38-17-21-42(22-18-38)64-29-30-65-49/h9-22,31-32,62H,3-8,23-30H2,1-2H3,(H2,50,52,54,56,58)(H2,51,53,55,57,59)/q-1/b10-9+
InChIKeyDEINWRGWFHKSGM-MDZDMXLPSA-N
XLogP5.77
TPSA179.86 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.96
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
CID 58520702
azane;N-(4-hexoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158226737
N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871762
2-N-(3,4-dimethylphenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580298
azane;N-(4-methoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158450450
4-(azepan-1-yl)-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 39847912
2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-ethylanilino]ethanol
CID 58865873
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 71451908
2-N,4-N-bis(3,5-dimethylphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584592
2-N-[4-[(E)-2-[4-[(4-anilino-1,3,5-triazin-2-yl)amino]-2-methylphenyl]ethenyl]-3-methylphenyl]-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 58933271
2-[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024761
disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 14993880

Frequently Asked Questions

What is the IUPAC name of CID 163963402?
The IUPAC name of CID 163963402 (CID 163963402) is not available.
What is the SMILES notation for CID 163963402?
The canonical SMILES for CID 163963402 is Cc1cc(Nc2nc(Nc3ccc(OCCO)cc3)nc(N3CCCCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccc(OCCO[IH-])cc3)nc(N3CCCCC3)n2)cc1C.
What is the InChIKey of CID 163963402?
The InChIKey is DEINWRGWFHKSGM-MDZDMXLPSA-N. The full InChI is InChI=1S/C48H55IN12O4/c1-33-31-39(52-45-54-43(56-47(58-45)60-23-5-3-6-24-60)50-37-15-19-41(20-16-37)63-28-27-62)13-11-35(33)9-10-36-12-14-40(32-34(36)2)53-46-55-44(57-48(59-46)61-25-7-4-8-26-61)51-38-17-21-42(22-18-38)64-29-30-65-49/h9-22,31-32,62H,3-8,23-30H2,1-2H3,(H2,50,52,54,56,58)(H2,51,53,55,57,59)/q-1/b10-9+.
What are the key properties of CID 163963402?
CID 163963402 has a molecular weight of 991.96 g/mol, XLogP of 5.77, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163963402 is sourced from PubChem (CID 163963402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).