25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine

C53H42N2 — CID 121431363

IUPAC25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2c3c(c4ccccc4c2c1)-c1cc(N(c2ccccc2)c2ccccc2C)c2ccccc2c1C3(C)C
InChIInChI=1S/C53H42N2/c1-35-19-11-17-29-47(35)54(37-21-7-5-8-22-37)39-31-32-44-45(33-39)40-25-13-15-27-42(40)50-46-34-49(41-26-14-16-28-43(41)51(46)53(3,4)52(44)50)55(38-23-9-6-10-24-38)48-30-18-12-20-36(48)2/h5-34H,1-4H3
InChIKeyNZHPRMJHIOMAQW-UHFFFAOYSA-N
MW706.93 g/mol
LogP15.01
Rot. Bonds6

About 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine

25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine (PubChem CID 121431363) has the molecular formula C53H42N2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine.

Molecular Properties

Compound Name25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
PubChem CID121431363
Molecular FormulaC53H42N2
Molecular Weight706.93 g/mol
Exact Mass706.33
IUPAC Name25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
SMILESCc1ccccc1N(c1ccccc1)c1ccc2c3c(c4ccccc4c2c1)-c1cc(N(c2ccccc2)c2ccccc2C)c2ccccc2c1C3(C)C
InChIInChI=1S/C53H42N2/c1-35-19-11-17-29-47(35)54(37-21-7-5-8-22-37)39-31-32-44-45(33-39)40-25-13-15-27-42(40)50-46-34-49(41-26-14-16-28-43(41)51(46)53(3,4)52(44)50)55(38-23-9-6-10-24-38)48-30-18-12-20-36(48)2/h5-34H,1-4H3
InChIKeyNZHPRMJHIOMAQW-UHFFFAOYSA-N
XLogP15.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine with MolForge

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Related Compounds

5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
CID 121431370
5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine
CID 121431423
5-N,18-N-bis(2-methylphenyl)-5-N,18-N-diphenyl-21,21-bis(trimethylsilyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 140738133
5-N',17-N'-bis(3,4-dimethylphenyl)-5-N',17-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',17'-diamine
CID 140961980
5-N,22-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,22-N-bis(4-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 121430645
5-N',5-N',17-N',17-N'-tetraphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5',17'-diamine
CID 137493642
25,25-dimethyl-20-N-(3-methylphenyl)-5-N,5-N,20-N-triphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121432675
5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431201
N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431582
5-N'-[3-[3-(2-methyl-N-[5'-(N-(2-methylphenyl)anilino)spiro[fluorene-9,25'-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]-22'-yl]anilino)phenyl]phenyl]-5-N',22-N'-bis(3-methylphenyl)-22-N'-phenylspiro[fluorene-9,25'-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 137492846
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
21,21-dimethyl-18-N,18-N-dinaphthalen-1-yl-5-N,5-N-dinaphthalen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N-dinaphthalen-1-yl-18-N-naphthalen-2-yl-18-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;bis(21,21-dimethyl-5-N-naphthalen-1-yl-5-N,18-N-dinaphthalen-2-yl-18-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine);21,21-dimethyl-18-N-naphthalen-1-yl-5-N,5-N-dinaphthalen-2-yl-18-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-18-N-naphthalen-1-yl-5-N,5-N,18-N-trinaphthalen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N,18-N,18-N-tetranaphthalen-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N,18-N,18-N-tetranaphthalen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 159274799

Frequently Asked Questions

What is the IUPAC name of 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?
The IUPAC name of 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine (CID 121431363) is 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine.
What is the SMILES notation for 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?
The canonical SMILES for 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine is Cc1ccccc1N(c1ccccc1)c1ccc2c3c(c4ccccc4c2c1)-c1cc(N(c2ccccc2)c2ccccc2C)c2ccccc2c1C3(C)C.
What is the InChIKey of 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?
The InChIKey is NZHPRMJHIOMAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2/c1-35-19-11-17-29-47(35)54(37-21-7-5-8-22-37)39-31-32-44-45(33-39)40-25-13-15-27-42(40)50-46-34-49(41-26-14-16-28-43(41)51(46)53(3,4)52(44)50)55(38-23-9-6-10-24-38)48-30-18-12-20-36(48)2/h5-34H,1-4H3.
What are the key properties of 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine?
25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine has a molecular weight of 706.93 g/mol, XLogP of 15.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,17-diamine is sourced from PubChem (CID 121431363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).