3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole

C74H96N8 — CID 132511205

IUPAC3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole
SMILESCCc1cn(-c2c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c3c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c3c2-n2cc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C74H96N8/c1-17-49-33-75(34-50(49)18-2)67-65-66(69(77-37-53(21-5)54(22-6)38-77)72(80-43-59(27-11)60(28-12)44-80)71(67)79-41-57(25-9)58(26-10)42-79)70(78-39-55(23-7)56(24-8)40-78)74(82-47-63(31-15)64(32-16)48-82)73(81-45-61(29-13)62(30-14)46-81)68(65)76-35-51(19-3)52(20-4)36-76/h33-48H,17-32H2,1-16H3
InChIKeyZBNCKDIXDQXOOZ-UHFFFAOYSA-N
MW1097.64 g/mol
LogP18.16
Rot. Bonds24

About 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole

3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole (PubChem CID 132511205) has the molecular formula C74H96N8 and a molecular weight of 1097.64 g/mol. Its IUPAC name is 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole.

Molecular Properties

Compound Name3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole
PubChem CID132511205
Molecular FormulaC74H96N8
Molecular Weight1097.64 g/mol
Exact Mass1096.78
IUPAC Name3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole
SMILESCCc1cn(-c2c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c3c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c3c2-n2cc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C74H96N8/c1-17-49-33-75(34-50(49)18-2)67-65-66(69(77-37-53(21-5)54(22-6)38-77)72(80-43-59(27-11)60(28-12)44-80)71(67)79-41-57(25-9)58(26-10)42-79)70(78-39-55(23-7)56(24-8)40-78)74(82-47-63(31-15)64(32-16)48-82)73(81-45-61(29-13)62(30-14)46-81)68(65)76-35-51(19-3)52(20-4)36-76/h33-48H,17-32H2,1-16H3
InChIKeyZBNCKDIXDQXOOZ-UHFFFAOYSA-N
XLogP18.16
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.64
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole?
The IUPAC name of 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole (CID 132511205) is 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole.
What is the SMILES notation for 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole?
The canonical SMILES for 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole is CCc1cn(-c2c(-n3cc(CC)c(CC)c3)c(-n3cc(CC)c(CC)c3)c3c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c(-n4cc(CC)c(CC)c4)c3c2-n2cc(CC)c(CC)c2)cc1CC.
What is the InChIKey of 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole?
The InChIKey is ZBNCKDIXDQXOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H96N8/c1-17-49-33-75(34-50(49)18-2)67-65-66(69(77-37-53(21-5)54(22-6)38-77)72(80-43-59(27-11)60(28-12)44-80)71(67)79-41-57(25-9)58(26-10)42-79)70(78-39-55(23-7)56(24-8)40-78)74(82-47-63(31-15)64(32-16)48-82)73(81-45-61(29-13)62(30-14)46-81)68(65)76-35-51(19-3)52(20-4)36-76/h33-48H,17-32H2,1-16H3.
What are the key properties of 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole?
3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole has a molecular weight of 1097.64 g/mol, XLogP of 18.16, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-1-[1,3,4,5,6,7,8-heptakis(3,4-diethylpyrrol-1-yl)naphthalen-2-yl]pyrrole is sourced from PubChem (CID 132511205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).