N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine

C45H31NO — CID 121431505

IUPACN-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C45H31NO/c1-45(2)37-27-39(46(28-15-4-3-5-16-28)38-25-14-24-36-32-20-12-13-26-40(32)47-44(36)38)31-19-8-10-22-34(31)41(37)42-33-21-9-6-17-29(33)30-18-7-11-23-35(30)43(42)45/h3-27H,1-2H3
InChIKeyXEPJXHFRKJJTDR-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.82
Rot. Bonds3

About N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine

N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine (PubChem CID 121431505) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine
PubChem CID121431505
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C45H31NO/c1-45(2)37-27-39(46(28-15-4-3-5-16-28)38-25-14-24-36-32-20-12-13-26-40(32)47-44(36)38)31-19-8-10-22-34(31)41(37)42-33-21-9-6-17-29(33)30-18-7-11-23-35(30)43(42)45/h3-27H,1-2H3
InChIKeyXEPJXHFRKJJTDR-UHFFFAOYSA-N
XLogP12.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine with MolForge

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Related Compounds

5-N,22-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,22-N-bis(2-methylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430675
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)dibenzofuran-4-amine
CID 121431509
25,25-ditert-butyl-5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430777
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)dibenzofuran-4-amine
CID 121431567
9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine
CID 176780075
5-N,22-N-bis(6-cyclohexyldibenzofuran-4-yl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430685
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-N-phenyldibenzofuran-4-amine
CID 164929416
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine
CID 90140402
N-[7-[5-(N-dibenzofuran-4-yl-4-phenylanilino)-7-methylbenzo[c]fluoren-7-yl]-7-methylbenzo[c]fluoren-5-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 140862629
9-N,18-N-di(dibenzofuran-4-yl)-12,12,15,15-tetramethyl-9-N,18-N-bis(4-trimethylsilylphenyl)hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-9,18-diamine
CID 140758762
9-N,15-N-di(dibenzofuran-4-yl)-12,12-diphenyl-9-N,15-N-bis(3,4,5-trimethylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90140037
5-N,22-N-di(dibenzofuran-1-yl)-5-N,22-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine;5-N,22-N-di(dibenzofuran-2-yl)-5-N,22-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine;5-N,22-N-di(dibenzofuran-3-yl)-5-N,22-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine;5-N,22-N-di(dibenzofuran-4-yl)-5-N,22-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 160555614

Frequently Asked Questions

What is the IUPAC name of N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine?
The IUPAC name of N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine (CID 121431505) is N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine.
What is the SMILES notation for N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine?
The canonical SMILES for N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine is CC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine?
The InChIKey is XEPJXHFRKJJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)37-27-39(46(28-15-4-3-5-16-28)38-25-14-24-36-32-20-12-13-26-40(32)47-44(36)38)31-19-8-10-22-34(31)41(37)42-33-21-9-6-17-29(33)30-18-7-11-23-35(30)43(42)45/h3-27H,1-2H3.
What are the key properties of N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine?
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine has a molecular weight of 601.75 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-phenyldibenzofuran-4-amine is sourced from PubChem (CID 121431505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).