19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine

C52H54N2 — CID 88874066

IUPAC19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine
SMILESCC1(C)c2cc3c(cc2-c2c1cc(N(C1=CCCC=C1)C1C=CC=CC1)c1c2=CCCC=1)C(C)(C)C1C=C(N(C2=CC=CCC2)C2C=CC=CC2)C=CC31
InChIInChI=1S/C52H54N2/c1-51(2)45-31-39(53(35-19-9-5-10-20-35)36-21-11-6-12-22-36)29-30-40(45)43-32-47-44(33-46(43)51)50-42-28-18-17-27-41(42)49(34-48(50)52(47,3)4)54(37-23-13-7-14-24-37)38-25-15-8-16-26-38/h5-7,9-11,13-15,19,21,23,25-35,37,40,45H,8,12,16-18,20,22,24H2,1-4H3
InChIKeyCDSVUKKZUOJQHZ-UHFFFAOYSA-N
MW707.02 g/mol
LogP11.14
Rot. Bonds6

About 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine

19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine (PubChem CID 88874066) has the molecular formula C52H54N2 and a molecular weight of 707.02 g/mol. Its IUPAC name is 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine.

Molecular Properties

Compound Name19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine
PubChem CID88874066
Molecular FormulaC52H54N2
Molecular Weight707.02 g/mol
Exact Mass706.43
IUPAC Name19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine
SMILESCC1(C)c2cc3c(cc2-c2c1cc(N(C1=CCCC=C1)C1C=CC=CC1)c1c2=CCCC=1)C(C)(C)C1C=C(N(C2=CC=CCC2)C2C=CC=CC2)C=CC31
InChIInChI=1S/C52H54N2/c1-51(2)45-31-39(53(35-19-9-5-10-20-35)36-21-11-6-12-22-36)29-30-40(45)43-32-47-44(33-46(43)51)50-42-28-18-17-27-41(42)49(34-48(50)52(47,3)4)54(37-23-13-7-14-24-37)38-25-15-8-16-26-38/h5-7,9-11,13-15,19,21,23,25-35,37,40,45H,8,12,16-18,20,22,24H2,1-4H3
InChIKeyCDSVUKKZUOJQHZ-UHFFFAOYSA-N
XLogP11.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine?
The IUPAC name of 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine (CID 88874066) is 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine.
What is the SMILES notation for 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine?
The canonical SMILES for 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine is CC1(C)c2cc3c(cc2-c2c1cc(N(C1=CCCC=C1)C1C=CC=CC1)c1c2=CCCC=1)C(C)(C)C1C=C(N(C2=CC=CCC2)C2C=CC=CC2)C=CC31.
What is the InChIKey of 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine?
The InChIKey is CDSVUKKZUOJQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N2/c1-51(2)45-31-39(53(35-19-9-5-10-20-35)36-21-11-6-12-22-36)29-30-40(45)43-32-47-44(33-46(43)51)50-42-28-18-17-27-41(42)49(34-48(50)52(47,3)4)54(37-23-13-7-14-24-37)38-25-15-8-16-26-38/h5-7,9-11,13-15,19,21,23,25-35,37,40,45H,8,12,16-18,20,22,24H2,1-4H3.
What are the key properties of 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine?
19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine has a molecular weight of 707.02 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-N-cyclohexa-1,3-dien-1-yl-9-N-cyclohexa-1,5-dien-1-yl-9-N,19-N-di(cyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,7,9,13,15(23),17,19-nonaene-9,19-diamine is sourced from PubChem (CID 88874066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).