N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine

C69H45NO3 — CID 129130280

IUPACN-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C32c3ccccc3-c3c2ccc2oc4ccccc4c32)cc1
InChIInChI=1S/C69H45NO3/c1-68(2,3)42-29-33-44(34-30-42)70(43-31-27-41(28-32-43)46-22-14-16-40-15-4-5-17-45(40)46)56-39-55-65(67-62(56)50-20-8-13-26-59(50)73-67)64-54(36-35-48-47-18-7-11-24-57(47)72-66(48)64)69(55)52-23-10-6-19-49(52)61-53(69)37-38-60-63(61)51-21-9-12-25-58(51)71-60/h4-39H,1-3H3
InChIKeyXRAMICPLUZWZHW-UHFFFAOYSA-N
MW936.12 g/mol
LogP19.32
Rot. Bonds4

About N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine

N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine (PubChem CID 129130280) has the molecular formula C69H45NO3 and a molecular weight of 936.12 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine
PubChem CID129130280
Molecular FormulaC69H45NO3
Molecular Weight936.12 g/mol
Exact Mass935.34
IUPAC NameN-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C32c3ccccc3-c3c2ccc2oc4ccccc4c32)cc1
InChIInChI=1S/C69H45NO3/c1-68(2,3)42-29-33-44(34-30-42)70(43-31-27-41(28-32-43)46-22-14-16-40-15-4-5-17-45(40)46)56-39-55-65(67-62(56)50-20-8-13-26-59(50)73-67)64-54(36-35-48-47-18-7-11-24-57(47)72-66(48)64)69(55)52-23-10-6-19-49(52)61-53(69)37-38-60-63(61)51-21-9-12-25-58(51)71-60/h4-39H,1-3H3
InChIKeyXRAMICPLUZWZHW-UHFFFAOYSA-N
XLogP19.32
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.12
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine (CID 129130280) is N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine is CC(C)(C)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C32c3ccccc3-c3c2ccc2oc4ccccc4c32)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine?
The InChIKey is XRAMICPLUZWZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45NO3/c1-68(2,3)42-29-33-44(34-30-42)70(43-31-27-41(28-32-43)46-22-14-16-40-15-4-5-17-45(40)46)56-39-55-65(67-62(56)50-20-8-13-26-59(50)73-67)64-54(36-35-48-47-18-7-11-24-57(47)72-66(48)64)69(55)52-23-10-6-19-49(52)61-53(69)37-38-60-63(61)51-21-9-12-25-58(51)71-60/h4-39H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine?
N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine has a molecular weight of 936.12 g/mol, XLogP of 19.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(4-naphthalen-1-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,14'-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-12-amine is sourced from PubChem (CID 129130280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).