3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine

C46H46Cl2N6O2 — CID 68627831

IUPAC3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine
SMILESCCN(CC)C(CCOc1ccc(-c2ccc3[nH]c4nccc(Cl)c4c3c2)cc1)C(CCN(C)C)Oc1ccc(-c2ccc3[nH]c4nccc(Cl)c4c3c2)cc1
InChIInChI=1S/C46H46Cl2N6O2/c1-5-54(6-2)41(22-26-55-33-13-7-29(8-14-33)31-11-17-39-35(27-31)43-37(47)19-23-49-45(43)51-39)42(21-25-53(3)4)56-34-15-9-30(10-16-34)32-12-18-40-36(28-32)44-38(48)20-24-50-46(44)52-40/h7-20,23-24,27-28,41-42H,5-6,21-22,25-26H2,1-4H3,(H,49,51)(H,50,52)
InChIKeySFXYEQVJZAEVBG-UHFFFAOYSA-N
MW785.82 g/mol
LogP11.27
Rot. Bonds15

About 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine

3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine (PubChem CID 68627831) has the molecular formula C46H46Cl2N6O2 and a molecular weight of 785.82 g/mol. Its IUPAC name is 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine.

Molecular Properties

Compound Name3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine
PubChem CID68627831
Molecular FormulaC46H46Cl2N6O2
Molecular Weight785.82 g/mol
Exact Mass784.31
IUPAC Name3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine
SMILESCCN(CC)C(CCOc1ccc(-c2ccc3[nH]c4nccc(Cl)c4c3c2)cc1)C(CCN(C)C)Oc1ccc(-c2ccc3[nH]c4nccc(Cl)c4c3c2)cc1
InChIInChI=1S/C46H46Cl2N6O2/c1-5-54(6-2)41(22-26-55-33-13-7-29(8-14-33)31-11-17-39-35(27-31)43-37(47)19-23-49-45(43)51-39)42(21-25-53(3)4)56-34-15-9-30(10-16-34)32-12-18-40-36(28-32)44-38(48)20-24-50-46(44)52-40/h7-20,23-24,27-28,41-42H,5-6,21-22,25-26H2,1-4H3,(H,49,51)(H,50,52)
InChIKeySFXYEQVJZAEVBG-UHFFFAOYSA-N
XLogP11.27
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.82
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine?
The IUPAC name of 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine (CID 68627831) is 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine.
What is the SMILES notation for 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine?
The canonical SMILES for 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine is CCN(CC)C(CCOc1ccc(-c2ccc3[nH]c4nccc(Cl)c4c3c2)cc1)C(CCN(C)C)Oc1ccc(-c2ccc3[nH]c4nccc(Cl)c4c3c2)cc1.
What is the InChIKey of 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine?
The InChIKey is SFXYEQVJZAEVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46Cl2N6O2/c1-5-54(6-2)41(22-26-55-33-13-7-29(8-14-33)31-11-17-39-35(27-31)43-37(47)19-23-49-45(43)51-39)42(21-25-53(3)4)56-34-15-9-30(10-16-34)32-12-18-40-36(28-32)44-38(48)20-24-50-46(44)52-40/h7-20,23-24,27-28,41-42H,5-6,21-22,25-26H2,1-4H3,(H,49,51)(H,50,52).
What are the key properties of 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine?
3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine has a molecular weight of 785.82 g/mol, XLogP of 11.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine is sourced from PubChem (CID 68627831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).