7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C76H62N2O — CID 168753317

IUPAC7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCC(C)(C)c1cccc(-c2ccccc2)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4ccc(-c5ccccc5)cc4)c4c(-c5ccccc5)cccc4C(C)(C)C)ccc2cc13
InChIInChI=1S/C76H62N2O/c1-75(2,3)69-31-19-29-65(55-25-15-9-16-26-55)73(69)77(61-39-33-53(34-40-61)51-21-11-7-12-22-51)63-43-37-57-47-67-68-48-58-38-44-64(46-60(58)50-72(68)79-71(67)49-59(57)45-63)78(62-41-35-54(36-42-62)52-23-13-8-14-24-52)74-66(56-27-17-10-18-28-56)30-20-32-70(74)76(4,5)6/h7-50H,1-6H3
InChIKeyMQZXKCFLMYMASE-UHFFFAOYSA-N
MW1019.35 g/mol
LogP22.09
Rot. Bonds10

About 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 168753317) has the molecular formula C76H62N2O and a molecular weight of 1019.35 g/mol. Its IUPAC name is 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

Compound Name7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
PubChem CID168753317
Molecular FormulaC76H62N2O
Molecular Weight1019.35 g/mol
Exact Mass1018.49
IUPAC Name7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCC(C)(C)c1cccc(-c2ccccc2)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4ccc(-c5ccccc5)cc4)c4c(-c5ccccc5)cccc4C(C)(C)C)ccc2cc13
InChIInChI=1S/C76H62N2O/c1-75(2,3)69-31-19-29-65(55-25-15-9-16-26-55)73(69)77(61-39-33-53(34-40-61)51-21-11-7-12-22-51)63-43-37-57-47-67-68-48-58-38-44-64(46-60(58)50-72(68)79-71(67)49-59(57)45-63)78(62-41-35-54(36-42-62)52-23-13-8-14-24-52)74-66(56-27-17-10-18-28-56)30-20-32-70(74)76(4,5)6/h7-50H,1-6H3
InChIKeyMQZXKCFLMYMASE-UHFFFAOYSA-N
XLogP22.09
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.35
LogP ≤ 522.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine with MolForge

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Related Compounds

7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753134
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753229
17-N-(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753249
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753193
7-N,17-N,17-N-tris(2-phenylphenyl)-7-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753210
7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753310
7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 171728851
7-N,17-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 147400011
8-N,23-N-bis(2,6-dimethylphenyl)-8-N,23-N-bis(4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362728
9-N,23-N-diphenyl-9-N,23-N-bis(2-phenylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361206
17-N-[4-[3-(4-tert-butyl-N-[17-(4-tert-butyl-N-(2-phenylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)-4-phenylphenyl]phenyl]-7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N-phenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 167079081
9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenylnaphthalen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 171729263

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The IUPAC name of 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 168753317) is 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.
What is the SMILES notation for 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The canonical SMILES for 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is CC(C)(C)c1cccc(-c2ccccc2)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4ccc(-c5ccccc5)cc4)c4c(-c5ccccc5)cccc4C(C)(C)C)ccc2cc13.
What is the InChIKey of 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The InChIKey is MQZXKCFLMYMASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62N2O/c1-75(2,3)69-31-19-29-65(55-25-15-9-16-26-55)73(69)77(61-39-33-53(34-40-61)51-21-11-7-12-22-51)63-43-37-57-47-67-68-48-58-38-44-64(46-60(58)50-72(68)79-71(67)49-59(57)45-63)78(62-41-35-54(36-42-62)52-23-13-8-14-24-52)74-66(56-27-17-10-18-28-56)30-20-32-70(74)76(4,5)6/h7-50H,1-6H3.
What are the key properties of 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 1019.35 g/mol, XLogP of 22.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 168753317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).