1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine

C60H64N2O4P2 — CID 101439557

IUPAC1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine
SMILESCC(C)(C)c1ccc2c(ccc3op(N4CCN(p5oc6ccc7cc(C(C)(C)C)ccc7c6c6c(ccc7cc(C(C)(C)C)ccc76)o5)CC4)oc4ccc5cc(C(C)(C)C)ccc5c4c32)c1
InChIInChI=1S/C60H64N2O4P2/c1-57(2,3)41-17-21-45-37(33-41)13-25-49-53(45)54-46-22-18-42(58(4,5)6)34-38(46)14-26-50(54)64-67(63-49)61-29-31-62(32-30-61)68-65-51-27-15-39-35-43(59(7,8)9)19-23-47(39)55(51)56-48-24-20-44(60(10,11)12)36-40(48)16-28-52(56)66-68/h13-28,33-36H,29-32H2,1-12H3
InChIKeyXASZYOJCULDCFV-UHFFFAOYSA-N
MW939.13 g/mol
LogP18.29
Rot. Bonds2

About 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine

1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine (PubChem CID 101439557) has the molecular formula C60H64N2O4P2 and a molecular weight of 939.13 g/mol. Its IUPAC name is 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine.

Molecular Properties

Compound Name1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine
PubChem CID101439557
Molecular FormulaC60H64N2O4P2
Molecular Weight939.13 g/mol
Exact Mass938.43
IUPAC Name1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine
SMILESCC(C)(C)c1ccc2c(ccc3op(N4CCN(p5oc6ccc7cc(C(C)(C)C)ccc7c6c6c(ccc7cc(C(C)(C)C)ccc76)o5)CC4)oc4ccc5cc(C(C)(C)C)ccc5c4c32)c1
InChIInChI=1S/C60H64N2O4P2/c1-57(2,3)41-17-21-45-37(33-41)13-25-49-53(45)54-46-22-18-42(58(4,5)6)34-38(46)14-26-50(54)64-67(63-49)61-29-31-62(32-30-61)68-65-51-27-15-39-35-43(59(7,8)9)19-23-47(39)55(51)56-48-24-20-44(60(10,11)12)36-40(48)16-28-52(56)66-68/h13-28,33-36H,29-32H2,1-12H3
InChIKeyXASZYOJCULDCFV-UHFFFAOYSA-N
XLogP18.29
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.13
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine with MolForge

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Related Compounds

16-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 122374015
(3,7-ditert-butylnaphthalen-1-yl)boronic acid
CID 58068101
1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-3,4-diphenylpyrrolidine
CID 23592734
12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene
CID 102295287
1-(2-amino-6-tert-butylnaphthalen-1-yl)-6-tert-butylnaphthalen-2-amine
CID 118283497
2,6-ditert-butylanthracene
CID 15740416
2,8-ditert-butyldibenzofuran
CID 14914466
5-tert-butyl-2-(5-tert-butyl-1-benzofuran-2-yl)-1-benzofuran
CID 102492573
(6-tert-butylnaphthalen-2-yl)-trimethoxysilane
CID 157107144
6-tert-butylchromen-2-one
CID 11171674
13-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)phenyl]phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 10931126
1-amino-6-tert-butylnaphthalene-2-thiol
CID 58927019

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine?
The IUPAC name of 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine (CID 101439557) is 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine.
What is the SMILES notation for 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine?
The canonical SMILES for 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine is CC(C)(C)c1ccc2c(ccc3op(N4CCN(p5oc6ccc7cc(C(C)(C)C)ccc7c6c6c(ccc7cc(C(C)(C)C)ccc76)o5)CC4)oc4ccc5cc(C(C)(C)C)ccc5c4c32)c1.
What is the InChIKey of 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine?
The InChIKey is XASZYOJCULDCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N2O4P2/c1-57(2,3)41-17-21-45-37(33-41)13-25-49-53(45)54-46-22-18-42(58(4,5)6)34-38(46)14-26-50(54)64-67(63-49)61-29-31-62(32-30-61)68-65-51-27-15-39-35-43(59(7,8)9)19-23-47(39)55(51)56-48-24-20-44(60(10,11)12)36-40(48)16-28-52(56)66-68/h13-28,33-36H,29-32H2,1-12H3.
What are the key properties of 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine?
1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine has a molecular weight of 939.13 g/mol, XLogP of 18.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(6,20-ditert-butyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)piperazine is sourced from PubChem (CID 101439557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).