10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C50H40N2O2 — CID 67967989

IUPAC10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)c1cc(-c4ccc(-c5ccc6c(c5)c5cc(C(C)(C)C)cc7c5n6-c5ccccc5O7)cc4)ccc1n3-c1ccccc1O2
InChIInChI=1S/C50H40N2O2/c1-49(2,3)33-25-37-35-23-31(19-21-39(35)51-41-11-7-9-13-43(41)53-45(27-33)47(37)51)29-15-17-30(18-16-29)32-20-22-40-36(24-32)38-26-34(50(4,5)6)28-46-48(38)52(40)42-12-8-10-14-44(42)54-46/h7-28H,1-6H3
InChIKeyZVBBCVRRZMQYQD-UHFFFAOYSA-N
MW700.88 g/mol
LogP14.02
Rot. Bonds2

About 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 67967989) has the molecular formula C50H40N2O2 and a molecular weight of 700.88 g/mol. Its IUPAC name is 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID67967989
Molecular FormulaC50H40N2O2
Molecular Weight700.88 g/mol
Exact Mass700.31
IUPAC Name10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)c1cc(-c4ccc(-c5ccc6c(c5)c5cc(C(C)(C)C)cc7c5n6-c5ccccc5O7)cc4)ccc1n3-c1ccccc1O2
InChIInChI=1S/C50H40N2O2/c1-49(2,3)33-25-37-35-23-31(19-21-39(35)51-41-11-7-9-13-43(41)53-45(27-33)47(37)51)29-15-17-30(18-16-29)32-20-22-40-36(24-32)38-26-34(50(4,5)6)28-46-48(38)52(40)42-12-8-10-14-44(42)54-46/h7-28H,1-6H3
InChIKeyZVBBCVRRZMQYQD-UHFFFAOYSA-N
XLogP14.02
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 67967989) is 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC(C)(C)c1cc2c3c(c1)c1cc(-c4ccc(-c5ccc6c(c5)c5cc(C(C)(C)C)cc7c5n6-c5ccccc5O7)cc4)ccc1n3-c1ccccc1O2.
What is the InChIKey of 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is ZVBBCVRRZMQYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O2/c1-49(2,3)33-25-37-35-23-31(19-21-39(35)51-41-11-7-9-13-43(41)53-45(27-33)47(37)51)29-15-17-30(18-16-29)32-20-22-40-36(24-32)38-26-34(50(4,5)6)28-46-48(38)52(40)42-12-8-10-14-44(42)54-46/h7-28H,1-6H3.
What are the key properties of 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 700.88 g/mol, XLogP of 14.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-5-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 67967989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).