methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate

C46H30N4O4 — CID 134361601

IUPACmethyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1cc2[nH]c3ccccc3c2c2ccc(COC(=O)c3cnccc3-c3cc4[nH]c5ccccc5c4c4ccccc34)cc12
InChIInChI=1S/C46H30N4O4/c1-53-46(52)44-31(13-8-19-48-44)36-23-41-43(33-12-5-7-15-39(33)50-41)30-17-16-26(21-34(30)36)25-54-45(51)37-24-47-20-18-28(37)35-22-40-42(29-10-3-2-9-27(29)35)32-11-4-6-14-38(32)49-40/h2-24,49-50H,25H2,1H3
InChIKeyVCGDSSGRQWYTBY-UHFFFAOYSA-N
MW702.77 g/mol
LogP10.53
Rot. Bonds6

About methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate

methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate (PubChem CID 134361601) has the molecular formula C46H30N4O4 and a molecular weight of 702.77 g/mol. Its IUPAC name is methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate
PubChem CID134361601
Molecular FormulaC46H30N4O4
Molecular Weight702.77 g/mol
Exact Mass702.23
IUPAC Namemethyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1cc2[nH]c3ccccc3c2c2ccc(COC(=O)c3cnccc3-c3cc4[nH]c5ccccc5c4c4ccccc34)cc12
InChIInChI=1S/C46H30N4O4/c1-53-46(52)44-31(13-8-19-48-44)36-23-41-43(33-12-5-7-15-39(33)50-41)30-17-16-26(21-34(30)36)25-54-45(51)37-24-47-20-18-28(37)35-22-40-42(29-10-3-2-9-27(29)35)32-11-4-6-14-38(32)49-40/h2-24,49-50H,25H2,1H3
InChIKeyVCGDSSGRQWYTBY-UHFFFAOYSA-N
XLogP10.53
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.77
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate (CID 134361601) is methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate is COC(=O)c1ncccc1-c1cc2[nH]c3ccccc3c2c2ccc(COC(=O)c3cnccc3-c3cc4[nH]c5ccccc5c4c4ccccc34)cc12.
What is the InChIKey of methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate?
The InChIKey is VCGDSSGRQWYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O4/c1-53-46(52)44-31(13-8-19-48-44)36-23-41-43(33-12-5-7-15-39(33)50-41)30-17-16-26(21-34(30)36)25-54-45(51)37-24-47-20-18-28(37)35-22-40-42(29-10-3-2-9-27(29)35)32-11-4-6-14-38(32)49-40/h2-24,49-50H,25H2,1H3.
What are the key properties of methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate?
methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate has a molecular weight of 702.77 g/mol, XLogP of 10.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[4-(7H-benzo[c]carbazol-5-yl)pyridine-3-carbonyl]oxymethyl]-7H-benzo[c]carbazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 134361601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).