4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C63H46N2 — CID 118360250

IUPAC4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3c3cccc1c23
InChIInChI=1S/C63H46N2/c1-63(2)59-34-20-33-55-57-42-61(65(49-29-16-7-17-30-49)51-38-45(43-21-8-3-9-22-43)37-46(39-51)44-23-10-4-11-24-44)54-32-19-18-31-52(54)56(57)41-58(62(55)59)53-36-35-50(40-60(53)63)64(47-25-12-5-13-26-47)48-27-14-6-15-28-48/h3-42H,1-2H3
InChIKeyISKHKLHQFHMNIT-UHFFFAOYSA-N
MW831.08 g/mol
LogP17.73
Rot. Bonds8

About 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 118360250) has the molecular formula C63H46N2 and a molecular weight of 831.08 g/mol. Its IUPAC name is 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

Compound Name4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
PubChem CID118360250
Molecular FormulaC63H46N2
Molecular Weight831.08 g/mol
Exact Mass830.37
IUPAC Name4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3c3cccc1c23
InChIInChI=1S/C63H46N2/c1-63(2)59-34-20-33-55-57-42-61(65(49-29-16-7-17-30-49)51-38-45(43-21-8-3-9-22-43)37-46(39-51)44-23-10-4-11-24-44)54-32-19-18-31-52(54)56(57)41-58(62(55)59)53-36-35-50(40-60(53)63)64(47-25-12-5-13-26-47)48-27-14-6-15-28-48/h3-42H,1-2H3
InChIKeyISKHKLHQFHMNIT-UHFFFAOYSA-N
XLogP17.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.08
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine with MolForge

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Related Compounds

20,20-dimethyl-4-N,17-N,17-N-triphenyl-4-N-(4-phenylphenyl)hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360264
4-N,17-N-bis(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine;20,20-dimethyl-4-N,17-N-diphenyl-4-N,17-N-bis(9-phenylcarbazol-4-yl)hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 162111955
4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360263
4-(N-[20,20-dimethyl-17-(N-phenylanilino)-4-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl]anilino)benzonitrile
CID 118360262
N-[4-[4-(N-(3,5-diphenylphenyl)-4-phenylanilino)phenyl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 59861267
8,8-dimethyl-5-N,16-N-diphenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633470
4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360252
6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581704
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599
N-(9,9-dimethylfluoren-2-yl)-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304715
N-[3-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N-phenyl-N-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]triphenylen-2-amine
CID 165054985

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The IUPAC name of 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 118360250) is 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.
What is the SMILES notation for 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The canonical SMILES for 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3c3cccc1c23.
What is the InChIKey of 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The InChIKey is ISKHKLHQFHMNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46N2/c1-63(2)59-34-20-33-55-57-42-61(65(49-29-16-7-17-30-49)51-38-45(43-21-8-3-9-22-43)37-46(39-51)44-23-10-4-11-24-44)54-32-19-18-31-52(54)56(57)41-58(62(55)59)53-36-35-50(40-60(53)63)64(47-25-12-5-13-26-47)48-27-14-6-15-28-48/h3-42H,1-2H3.
What are the key properties of 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 831.08 g/mol, XLogP of 17.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 118360250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).