23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

C83H52N2O2 — CID 163647286

IUPAC23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
SMILESCC12C=Cc3ccccc3C1C=CC=C2N(c1ccc2cc3c(cc2c1)oc1c3ccc2oc3cc4cc(N(c5cccc6c5ccc5ccccc56)c5cccc6c5ccc5ccccc56)ccc4cc3c21)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C83H52N2O2/c1-83-43-42-53-17-5-9-21-63(53)73(83)25-13-29-80(83)85(76-28-12-24-66-62-20-8-4-16-52(62)34-39-69(66)76)59-36-31-54-46-71-70-40-41-77-81(82(70)87-78(71)48-57(54)45-59)72-47-55-30-35-58(44-56(55)49-79(72)86-77)84(74-26-10-22-64-60-18-6-2-14-50(60)32-37-67(64)74)75-27-11-23-65-61-19-7-3-15-51(61)33-38-68(65)75/h2-49,73H,1H3
InChIKeyIJHZTHKKOWCMRA-UHFFFAOYSA-N
MW1109.34 g/mol
LogP23.59
Rot. Bonds6

About 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (PubChem CID 163647286) has the molecular formula C83H52N2O2 and a molecular weight of 1109.34 g/mol. Its IUPAC name is 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

Molecular Properties

Compound Name23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
PubChem CID163647286
Molecular FormulaC83H52N2O2
Molecular Weight1109.34 g/mol
Exact Mass1108.40
IUPAC Name23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
SMILESCC12C=Cc3ccccc3C1C=CC=C2N(c1ccc2cc3c(cc2c1)oc1c3ccc2oc3cc4cc(N(c5cccc6c5ccc5ccccc56)c5cccc6c5ccc5ccccc56)ccc4cc3c21)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C83H52N2O2/c1-83-43-42-53-17-5-9-21-63(53)73(83)25-13-29-80(83)85(76-28-12-24-66-62-20-8-4-16-52(62)34-39-69(66)76)59-36-31-54-46-71-70-40-41-77-81(82(70)87-78(71)48-57(54)45-59)72-47-55-30-35-58(44-56(55)49-79(72)86-77)84(74-26-10-22-64-60-18-6-2-14-50(60)32-37-67(64)74)75-27-11-23-65-61-19-7-3-15-51(61)33-38-68(65)75/h2-49,73H,1H3
InChIKeyIJHZTHKKOWCMRA-UHFFFAOYSA-N
XLogP23.59
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.34
LogP ≤ 523.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
The IUPAC name of 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (CID 163647286) is 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.
What is the SMILES notation for 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
The canonical SMILES for 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is CC12C=Cc3ccccc3C1C=CC=C2N(c1ccc2cc3c(cc2c1)oc1c3ccc2oc3cc4cc(N(c5cccc6c5ccc5ccccc56)c5cccc6c5ccc5ccccc56)ccc4cc3c21)c1cccc2c1ccc1ccccc12.
What is the InChIKey of 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
The InChIKey is IJHZTHKKOWCMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H52N2O2/c1-83-43-42-53-17-5-9-21-63(53)73(83)25-13-29-80(83)85(76-28-12-24-66-62-20-8-4-16-52(62)34-39-69(66)76)59-36-31-54-46-71-70-40-41-77-81(82(70)87-78(71)48-57(54)45-59)72-47-55-30-35-58(44-56(55)49-79(72)86-77)84(74-26-10-22-64-60-18-6-2-14-50(60)32-37-67(64)74)75-27-11-23-65-61-19-7-3-15-51(61)33-38-68(65)75/h2-49,73H,1H3.
What are the key properties of 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine has a molecular weight of 1109.34 g/mol, XLogP of 23.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-N-(10a-methyl-4aH-phenanthren-1-yl)-8-N,8-N,23-N-tri(phenanthren-1-yl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is sourced from PubChem (CID 163647286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).