3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine

C68H62N2 — CID 171404029

IUPAC3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3C35c6c(cccc6N(c6ccccc6)c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)CC3CCC5C4)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C68H62N2/c1-66(2)59-24-14-23-57(47-15-6-3-7-16-47)63(59)58-34-33-56(40-60(58)66)70(54-21-10-5-11-22-54)62-26-13-18-49-39-52-28-27-51-38-48-17-12-25-61(64(48)68(51,52)65(49)62)69(53-19-8-4-9-20-53)55-31-29-50(30-32-55)67-41-44-35-45(42-67)37-46(36-44)43-67/h3-26,29-34,40,44-46,51-52H,27-28,35-39,41-43H2,1-2H3
InChIKeyWVTDUVOLGZOGGL-UHFFFAOYSA-N
MW907.26 g/mol
LogP17.49
Rot. Bonds8

About 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine

3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine (PubChem CID 171404029) has the molecular formula C68H62N2 and a molecular weight of 907.26 g/mol. Its IUPAC name is 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine.

Molecular Properties

Compound Name3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
PubChem CID171404029
Molecular FormulaC68H62N2
Molecular Weight907.26 g/mol
Exact Mass906.49
IUPAC Name3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3C35c6c(cccc6N(c6ccccc6)c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)CC3CCC5C4)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C68H62N2/c1-66(2)59-24-14-23-57(47-15-6-3-7-16-47)63(59)58-34-33-56(40-60(58)66)70(54-21-10-5-11-22-54)62-26-13-18-49-39-52-28-27-51-38-48-17-12-25-61(64(48)68(51,52)65(49)62)69(53-19-8-4-9-20-53)55-31-29-50(30-32-55)67-41-44-35-45(42-67)37-46(36-44)43-67/h3-26,29-34,40,44-46,51-52H,27-28,35-39,41-43H2,1-2H3
InChIKeyWVTDUVOLGZOGGL-UHFFFAOYSA-N
XLogP17.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.26
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine with MolForge

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Related Compounds

18-N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404030
3-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenyl-18-N-[1-(4-phenylphenyl)naphthalen-2-yl]pentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171403964
21-N-(9,9-dimethylfluoren-2-yl)-3-N,21-N-diphenyl-3-N-[4-(2-phenylphenyl)phenyl]pentacyclo[13.7.0.01,9.02,7.017,22]docosa-2(7),3,5,17(22),18,20-hexaene-3,21-diamine
CID 171404226
N,N-bis[4-(1-adamantyl)phenyl]-9,9-dimethyl-3,5-diphenylfluoren-2-amine
CID 170529514
20-N-(9,9-dimethylfluoren-2-yl)-3-N,20-N-diphenyl-3-N-[4-[3-(4-phenylphenyl)naphthalen-2-yl]phenyl]pentacyclo[12.7.0.01,9.02,7.016,21]henicosa-2(7),3,5,16(21),17,19-hexaene-3,20-diamine
CID 171404331
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-phenylfluoren-2-amine
CID 168738714
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 130197569
N-[4-[1-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-3-propan-2-ylcyclohexyl]phenyl]-9,9-dimethyl-N,5-diphenylfluoren-2-amine
CID 171416446
N-[4-[1-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-2-tert-butylcyclohexyl]phenyl]-9,9-dimethyl-N,5-diphenylfluoren-2-amine
CID 171416141
1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 155421662
18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404125
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(3,4-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 130203842

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
The IUPAC name of 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine (CID 171404029) is 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine.
What is the SMILES notation for 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
The canonical SMILES for 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine is CC1(C)c2cc(N(c3ccccc3)c3cccc4c3C35c6c(cccc6N(c6ccccc6)c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)CC3CCC5C4)ccc2-c2c(-c3ccccc3)cccc21.
What is the InChIKey of 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
The InChIKey is WVTDUVOLGZOGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62N2/c1-66(2)59-24-14-23-57(47-15-6-3-7-16-47)63(59)58-34-33-56(40-60(58)66)70(54-21-10-5-11-22-54)62-26-13-18-49-39-52-28-27-51-38-48-17-12-25-61(64(48)68(51,52)65(49)62)69(53-19-8-4-9-20-53)55-31-29-50(30-32-55)67-41-44-35-45(42-67)37-46(36-44)43-67/h3-26,29-34,40,44-46,51-52H,27-28,35-39,41-43H2,1-2H3.
What are the key properties of 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine has a molecular weight of 907.26 g/mol, XLogP of 17.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine is sourced from PubChem (CID 171404029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).