1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine

C96H78N20 — CID 176876925

IUPAC1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
SMILESCCc1c(N(c2cnc3cccnc3c2CC)c2cc(N(c3cnc4cccnc4c3CC)c3cnc4cccnc4c3CC)c3ccc4c(N(c5cnc6cccnc6c5CC)c5cnc6cccnc6c5CC)cc(N(c5cnc6cccnc6c5CC)c5cnc6cccnc6c5CC)c5ccc2c3c54)cnc2cccnc12
InChIInChI=1S/C96H78N20/c1-9-55-79(47-105-67-25-17-37-97-89(55)67)113(80-48-106-68-26-18-38-98-90(68)56(80)10-2)75-45-76(114(81-49-107-69-27-19-39-99-91(69)57(81)11-3)82-50-108-70-28-20-40-100-92(70)58(82)12-4)64-35-36-66-78(116(85-53-111-73-31-23-43-103-95(73)61(85)15-7)86-54-112-74-32-24-44-104-96(74)62(86)16-8)46-77(65-34-33-63(75)87(64)88(65)66)115(83-51-109-71-29-21-41-101-93(71)59(83)13-5)84-52-110-72-30-22-42-102-94(72)60(84)14-6/h17-54H,9-16H2,1-8H3
InChIKeyNGUXRZOSPBSXBV-UHFFFAOYSA-N
MW1511.82 g/mol
LogP22.51
Rot. Bonds20

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876925) has the molecular formula C96H78N20 and a molecular weight of 1511.82 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
PubChem CID176876925
Molecular FormulaC96H78N20
Molecular Weight1511.82 g/mol
Exact Mass1510.67
IUPAC Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
SMILESCCc1c(N(c2cnc3cccnc3c2CC)c2cc(N(c3cnc4cccnc4c3CC)c3cnc4cccnc4c3CC)c3ccc4c(N(c5cnc6cccnc6c5CC)c5cnc6cccnc6c5CC)cc(N(c5cnc6cccnc6c5CC)c5cnc6cccnc6c5CC)c5ccc2c3c54)cnc2cccnc12
InChIInChI=1S/C96H78N20/c1-9-55-79(47-105-67-25-17-37-97-89(55)67)113(80-48-106-68-26-18-38-98-90(68)56(80)10-2)75-45-76(114(81-49-107-69-27-19-39-99-91(69)57(81)11-3)82-50-108-70-28-20-40-100-92(70)58(82)12-4)64-35-36-66-78(116(85-53-111-73-31-23-43-103-95(73)61(85)15-7)86-54-112-74-32-24-44-104-96(74)62(86)16-8)46-77(65-34-33-63(75)87(64)88(65)66)115(83-51-109-71-29-21-41-101-93(71)59(83)13-5)84-52-110-72-30-22-42-102-94(72)60(84)14-6/h17-54H,9-16H2,1-8H3
InChIKeyNGUXRZOSPBSXBV-UHFFFAOYSA-N
XLogP22.51
TPSA219.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.82
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine (CID 176876925) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine is CCc1c(N(c2cnc3cccnc3c2CC)c2cc(N(c3cnc4cccnc4c3CC)c3cnc4cccnc4c3CC)c3ccc4c(N(c5cnc6cccnc6c5CC)c5cnc6cccnc6c5CC)cc(N(c5cnc6cccnc6c5CC)c5cnc6cccnc6c5CC)c5ccc2c3c54)cnc2cccnc12.
What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine?
The InChIKey is NGUXRZOSPBSXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H78N20/c1-9-55-79(47-105-67-25-17-37-97-89(55)67)113(80-48-106-68-26-18-38-98-90(68)56(80)10-2)75-45-76(114(81-49-107-69-27-19-39-99-91(69)57(81)11-3)82-50-108-70-28-20-40-100-92(70)58(82)12-4)64-35-36-66-78(116(85-53-111-73-31-23-43-103-95(73)61(85)15-7)86-54-112-74-32-24-44-104-96(74)62(86)16-8)46-77(65-34-33-63(75)87(64)88(65)66)115(83-51-109-71-29-21-41-101-93(71)59(83)13-5)84-52-110-72-30-22-42-102-94(72)60(84)14-6/h17-54H,9-16H2,1-8H3.
What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine?
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1511.82 g/mol, XLogP of 22.51, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).