CID 170839572

C40H28ClN11Na5O18S5 — CID 170839572

IUPAC—
SMILES[H]/N=C(\O)Nc1cc(/N=c2\nc(Cl)[nH]/c(=N\c3cc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)ccc3S(=O)(=O)O)[nH]2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C40H28ClN11O18S5.5Na/c41-37-48-39(45-18-5-7-23(24(11-18)46-38(43)55)51-52-26-14-22-16(10-30(26)74(65,66)67)9-19(71(56,57)58)13-29(22)73(62,63)64)50-40(49-37)47-25-12-17(6-8-28(25)72(59,60)61)44-27-15-31(75(68,69)70)34(42)33-32(27)35(53)20-3-1-2-4-21(20)36(33)54;;;;;/h1-15,44H,42H2,(H3,43,46,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,48,49,50);;;;;/b52-51+;;;;;
InChIKeyPNANNQPFQRVWPA-XJUZYCMFSA-N
MW1261.46 g/mol
LogP2.76
Rot. Bonds12

About CID 170839572

CID 170839572 (PubChem CID 170839572) has the molecular formula C40H28ClN11Na5O18S5 and a molecular weight of 1261.46 g/mol.

Molecular Properties

Compound NameCID 170839572
PubChem CID170839572
Molecular FormulaC40H28ClN11Na5O18S5
Molecular Weight1261.46 g/mol
Exact Mass1259.94
IUPAC Name—
SMILES[H]/N=C(\O)Nc1cc(/N=c2\nc(Cl)[nH]/c(=N\c3cc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)ccc3S(=O)(=O)O)[nH]2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C40H28ClN11O18S5.5Na/c41-37-48-39(45-18-5-7-23(24(11-18)46-38(43)55)51-52-26-14-22-16(10-30(26)74(65,66)67)9-19(71(56,57)58)13-29(22)73(62,63)64)50-40(49-37)47-25-12-17(6-8-28(25)72(59,60)61)44-27-15-31(75(68,69)70)34(42)33-32(27)35(53)20-3-1-2-4-21(20)36(33)54;;;;;/h1-15,44H,42H2,(H3,43,46,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,48,49,50);;;;;/b52-51+;;;;;
InChIKeyPNANNQPFQRVWPA-XJUZYCMFSA-N
XLogP2.76
TPSA494.06 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.46
LogP ≤ 52.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid
CID 136784913
pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
CID 136784912
pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 139594604
7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 102195280
1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid
CID 136797997
7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 11971302
1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 136674679
7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 19734881
5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid
CID 6337298
5-[[6-chloro-4-[5-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136778456
CID 170845283
CID 170845283
3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
CID 136705067

Frequently Asked Questions

What is the IUPAC name of CID 170839572?
The IUPAC name of CID 170839572 (CID 170839572) is not available.
What is the SMILES notation for CID 170839572?
The canonical SMILES for CID 170839572 is [H]/N=C(\O)Nc1cc(/N=c2\nc(Cl)[nH]/c(=N\c3cc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)ccc3S(=O)(=O)O)[nH]2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].
What is the InChIKey of CID 170839572?
The InChIKey is PNANNQPFQRVWPA-XJUZYCMFSA-N. The full InChI is InChI=1S/C40H28ClN11O18S5.5Na/c41-37-48-39(45-18-5-7-23(24(11-18)46-38(43)55)51-52-26-14-22-16(10-30(26)74(65,66)67)9-19(71(56,57)58)13-29(22)73(62,63)64)50-40(49-37)47-25-12-17(6-8-28(25)72(59,60)61)44-27-15-31(75(68,69)70)34(42)33-32(27)35(53)20-3-1-2-4-21(20)36(33)54;;;;;/h1-15,44H,42H2,(H3,43,46,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,48,49,50);;;;;/b52-51+;;;;;.
What are the key properties of CID 170839572?
CID 170839572 has a molecular weight of 1261.46 g/mol, XLogP of 2.76, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839572 is sourced from PubChem (CID 170839572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).