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

C68H46N2O — CID 168753210

IUPAC7-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
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccccc6-c6ccccc6)c6ccccc6-c6ccccc6)ccc4cc35)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C68H46N2O/c1-5-19-47(20-6-1)48-33-37-56(38-34-48)69(64-30-16-13-27-59(64)49-21-7-2-8-22-49)57-39-35-52-43-62-63-44-53-36-40-58(42-55(53)46-68(63)71-67(62)45-54(52)41-57)70(65-31-17-14-28-60(65)50-23-9-3-10-24-50)66-32-18-15-29-61(66)51-25-11-4-12-26-51/h1-46H
InChIKeyCBTMNCLJJJHHKL-UHFFFAOYSA-N
MW907.13 g/mol
LogP19.50
Rot. Bonds10

About 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

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 (PubChem CID 168753210) has the molecular formula C68H46N2O and a molecular weight of 907.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID168753210
Molecular FormulaC68H46N2O
Molecular Weight907.13 g/mol
Exact Mass906.36
IUPAC Name7-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
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccccc6-c6ccccc6)c6ccccc6-c6ccccc6)ccc4cc35)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C68H46N2O/c1-5-19-47(20-6-1)48-33-37-56(38-34-48)69(64-30-16-13-27-59(64)49-21-7-2-8-22-49)57-39-35-52-43-62-63-44-53-36-40-58(42-55(53)46-68(63)71-67(62)45-54(52)41-57)70(65-31-17-14-28-60(65)50-23-9-3-10-24-50)66-32-18-15-29-61(66)51-25-11-4-12-26-51/h1-46H
InChIKeyCBTMNCLJJJHHKL-UHFFFAOYSA-N
XLogP19.50
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.13
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
7-N,17-N-bis(2-phenylphenyl)-7-N-(4-phenylphenyl)-17-N-[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 168753234
17-N,17-N-bis(2-phenylphenyl)-7-N-(4-phenylphenyl)-7-N-[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 168753218
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
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
9-N,23-N-bis(2,4-diphenylphenyl)-9-N,23-N-diphenyl-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 155360309
7-N,17-N-bis(2-phenylphenyl)-7-N,17-N-bis(4-propan-2-ylphenyl)-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 168753231
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-[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
2-N,3-N,3-N-triphenyl-2-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-2,3-diamine
CID 166856527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccccc6-c6ccccc6)c6ccccc6-c6ccccc6)ccc4cc35)c3ccccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is CBTMNCLJJJHHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2O/c1-5-19-47(20-6-1)48-33-37-56(38-34-48)69(64-30-16-13-27-59(64)49-21-7-2-8-22-49)57-39-35-52-43-62-63-44-53-36-40-58(42-55(53)46-68(63)71-67(62)45-54(52)41-57)70(65-31-17-14-28-60(65)50-23-9-3-10-24-50)66-32-18-15-29-61(66)51-25-11-4-12-26-51/h1-46H.
What are the key properties of 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?
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 has a molecular weight of 907.13 g/mol, XLogP of 19.50, 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,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 is sourced from PubChem (CID 168753210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).