7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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

C64H42N2O — CID 171728091

IUPAC7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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
SMILESc1ccc(-c2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccccc6)c6ccc7ccccc7c6-c6ccccc6)ccc4cc35)ccc3ccccc23)cc1
InChIInChI=1S/C64H42N2O/c1-5-19-45(20-6-1)63-55-27-15-13-17-43(55)31-35-59(63)65(51-23-9-3-10-24-51)53-33-29-47-39-57-58-40-48-30-34-54(38-50(48)42-62(58)67-61(57)41-49(47)37-53)66(52-25-11-4-12-26-52)60-36-32-44-18-14-16-28-56(44)64(60)46-21-7-2-8-22-46/h1-42H
InChIKeyLRHSLGMUIHQNPC-UHFFFAOYSA-N
MW855.05 g/mol
LogP18.47
Rot. Bonds8

About 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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

7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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 (PubChem CID 171728091) has the molecular formula C64H42N2O and a molecular weight of 855.05 g/mol. Its IUPAC name is 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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.

Molecular Properties

Compound Name7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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
PubChem CID171728091
Molecular FormulaC64H42N2O
Molecular Weight855.05 g/mol
Exact Mass854.33
IUPAC Name7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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
SMILESc1ccc(-c2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccccc6)c6ccc7ccccc7c6-c6ccccc6)ccc4cc35)ccc3ccccc23)cc1
InChIInChI=1S/C64H42N2O/c1-5-19-45(20-6-1)63-55-27-15-13-17-43(55)31-35-59(63)65(51-23-9-3-10-24-51)53-33-29-47-39-57-58-40-48-30-34-54(38-50(48)42-62(58)67-61(57)41-49(47)37-53)66(52-25-11-4-12-26-52)60-36-32-44-18-14-16-28-56(44)64(60)46-21-7-2-8-22-46/h1-42H
InChIKeyLRHSLGMUIHQNPC-UHFFFAOYSA-N
XLogP18.47
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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?
The IUPAC name of 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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 171728091) is 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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.
What is the SMILES notation for 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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?
The canonical SMILES for 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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 is c1ccc(-c2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccccc6)c6ccc7ccccc7c6-c6ccccc6)ccc4cc35)ccc3ccccc23)cc1.
What is the InChIKey of 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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?
The InChIKey is LRHSLGMUIHQNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O/c1-5-19-45(20-6-1)63-55-27-15-13-17-43(55)31-35-59(63)65(51-23-9-3-10-24-51)53-33-29-47-39-57-58-40-48-30-34-54(38-50(48)42-62(58)67-61(57)41-49(47)37-53)66(52-25-11-4-12-26-52)60-36-32-44-18-14-16-28-56(44)64(60)46-21-7-2-8-22-46/h1-42H.
What are the key properties of 7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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?
7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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 has a molecular weight of 855.05 g/mol, XLogP of 18.47, 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-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-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 is sourced from PubChem (CID 171728091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).