7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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

C66H58N2O — CID 168753355

IUPAC7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4ccccc4C)c4ccc(C(C)(C)C)cc4-c4ccccc4)ccc2cc13)c1ccc(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C66H58N2O/c1-43-19-15-17-25-59(43)67(61-33-29-51(65(3,4)5)41-55(61)45-21-11-9-12-22-45)53-31-27-47-37-57-58-38-48-28-32-54(36-50(48)40-64(58)69-63(57)39-49(47)35-53)68(60-26-18-16-20-44(60)2)62-34-30-52(66(6,7)8)42-56(62)46-23-13-10-14-24-46/h9-42H,1-8H3
InChIKeyWTHUVKINUVRKIX-UHFFFAOYSA-N
MW895.20 g/mol
LogP19.38
Rot. Bonds8

About 7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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 168753355) has the molecular formula C66H58N2O and a molecular weight of 895.20 g/mol. Its IUPAC name is 7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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 CID168753355
Molecular FormulaC66H58N2O
Molecular Weight895.20 g/mol
Exact Mass894.45
IUPAC Name7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4ccccc4C)c4ccc(C(C)(C)C)cc4-c4ccccc4)ccc2cc13)c1ccc(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C66H58N2O/c1-43-19-15-17-25-59(43)67(61-33-29-51(65(3,4)5)41-55(61)45-21-11-9-12-22-45)53-31-27-47-37-57-58-38-48-28-32-54(36-50(48)40-64(58)69-63(57)39-49(47)35-53)68(60-26-18-16-20-44(60)2)62-34-30-52(66(6,7)8)42-56(62)46-23-13-10-14-24-46/h9-42H,1-8H3
InChIKeyWTHUVKINUVRKIX-UHFFFAOYSA-N
XLogP19.38
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.20
LogP ≤ 519.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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

8-N,23-N-bis(2,4-diphenylphenyl)-8-N,23-N-bis(2-methylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362769
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
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-[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,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
9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(2-methyl-5-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 155360892
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
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
7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[2-(4-propan-2-ylphenyl)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 168753370
9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-bis(2,4-diphenylphenyl)-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 155363140
9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(6-phenyldibenzofuran-4-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 155359681

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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 168753355) is 7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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 Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4ccccc4C)c4ccc(C(C)(C)C)cc4-c4ccccc4)ccc2cc13)c1ccc(C(C)(C)C)cc1-c1ccccc1.
What is the InChIKey of 7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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 WTHUVKINUVRKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N2O/c1-43-19-15-17-25-59(43)67(61-33-29-51(65(3,4)5)41-55(61)45-21-11-9-12-22-45)53-31-27-47-37-57-58-38-48-28-32-54(36-50(48)40-64(58)69-63(57)39-49(47)35-53)68(60-26-18-16-20-44(60)2)62-34-30-52(66(6,7)8)42-56(62)46-23-13-10-14-24-46/h9-42H,1-8H3.
What are the key properties of 7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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 895.20 g/mol, XLogP of 19.38, 8 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(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-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 168753355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).