12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine

12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine (PubChem CID 138735370) has the molecular formula C78H63N3O and a molecular weight of 1058.38 g/mol. Its IUPAC name is 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine.

Molecular Properties

Compound Name	12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
PubChem CID	138735370
Molecular Formula	C78H63N3O
Molecular Weight	1058.38 g/mol
Exact Mass	1057.50
IUPAC Name	12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
SMILES	CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2-c2ccccc2C4(C)C)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChI	InChI=1S/C78H63N3O/c1-75(2,3)48-38-42-52(43-39-48)79(50-24-11-9-12-25-50)65-46-61-70(72-68(65)56-29-15-18-32-58(56)77(72,7)8)71-62(78(61)59-33-19-21-36-64(59)81-63-35-20-16-28-54(63)55-31-23-34-60(78)73(55)81)47-66(69-57-30-17-22-37-67(57)82-74(69)71)80(51-26-13-10-14-27-51)53-44-40-49(41-45-53)76(4,5)6/h9-47H,1-8H3
InChIKey	FNVYVIFRZVFVAT-UHFFFAOYSA-N
XLogP	21.20
TPSA	24.55 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.38
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Analyze 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The IUPAC name of 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine (CID 138735370) is 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine.

What is the SMILES notation for 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The canonical SMILES for 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2-c2ccccc2C4(C)C)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

The InChIKey is FNVYVIFRZVFVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H63N3O/c1-75(2,3)48-38-42-52(43-39-48)79(50-24-11-9-12-25-50)65-46-61-70(72-68(65)56-29-15-18-32-58(56)77(72,7)8)71-62(78(61)59-33-19-21-36-64(59)81-63-35-20-16-28-54(63)55-31-23-34-60(78)73(55)81)47-66(69-57-30-17-22-37-67(57)82-74(69)71)80(51-26-13-10-14-27-51)53-44-40-49(41-45-53)76(4,5)6/h9-47H,1-8H3.

What are the key properties of 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine?

Where does this data come from?

All data for 12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine is sourced from PubChem (CID 138735370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).