4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C98H76N4O12 — CID 132509074

IUPAC4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCCCCOc1cc2c(cc1-c1cc(-c3cc4c(cc3OCCCC)N3c5ccccc5Oc5cccc(c53)O4)cc3c(-c4cc5c(cc4OCCCC)N4c6ccccc6Oc6cccc(c64)O5)cc(-c4cc5c(cc4OCCCC)N4c6ccccc6Oc6cccc(c64)O5)c-3c1)Oc1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C98H76N4O12/c1-5-9-41-103-87-53-71-91(111-83-37-21-33-79-95(83)99(71)67-25-13-17-29-75(67)107-79)49-59(87)57-45-58(60-50-92-72(54-88(60)104-42-10-6-2)100-68-26-14-18-30-76(68)108-80-34-22-38-84(112-92)96(80)100)47-62-61(46-57)63(65-51-93-73(55-89(65)105-43-11-7-3)101-69-27-15-19-31-77(69)109-81-35-23-39-85(113-93)97(81)101)48-64(62)66-52-94-74(56-90(66)106-44-12-8-4)102-70-28-16-20-32-78(70)110-82-36-24-40-86(114-94)98(82)102/h13-40,45-56H,5-12,41-44H2,1-4H3
InChIKeyKKYBQLOSEXODJV-UHFFFAOYSA-N
MW1501.70 g/mol
LogP28.90
Rot. Bonds20

About 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 132509074) has the molecular formula C98H76N4O12 and a molecular weight of 1501.70 g/mol. Its IUPAC name is 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID132509074
Molecular FormulaC98H76N4O12
Molecular Weight1501.70 g/mol
Exact Mass1500.55
IUPAC Name4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCCCCOc1cc2c(cc1-c1cc(-c3cc4c(cc3OCCCC)N3c5ccccc5Oc5cccc(c53)O4)cc3c(-c4cc5c(cc4OCCCC)N4c6ccccc6Oc6cccc(c64)O5)cc(-c4cc5c(cc4OCCCC)N4c6ccccc6Oc6cccc(c64)O5)c-3c1)Oc1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C98H76N4O12/c1-5-9-41-103-87-53-71-91(111-83-37-21-33-79-95(83)99(71)67-25-13-17-29-75(67)107-79)49-59(87)57-45-58(60-50-92-72(54-88(60)104-42-10-6-2)100-68-26-14-18-30-76(68)108-80-34-22-38-84(112-92)96(80)100)47-62-61(46-57)63(65-51-93-73(55-89(65)105-43-11-7-3)101-69-27-15-19-31-77(69)109-81-35-23-39-85(113-93)97(81)101)48-64(62)66-52-94-74(56-90(66)106-44-12-8-4)102-70-28-16-20-32-78(70)110-82-36-24-40-86(114-94)98(82)102/h13-40,45-56H,5-12,41-44H2,1-4H3
InChIKeyKKYBQLOSEXODJV-UHFFFAOYSA-N
XLogP28.90
TPSA123.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.70
LogP ≤ 528.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 132605254
10-(4-octoxyphenyl)phenoxazine
CID 58274116
3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine
CID 58676162
5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-phenylphenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 134552129
10-[4-(2-ethylhexoxy)phenyl]phenoxazine
CID 59130069
3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine
CID 157069986
10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine
CID 58251245
11-phenyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140893612
4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163572005
10-[3,5-bis(4-methylphenyl)phenyl]phenoxazine;10-[3,5-bis(4-pentylphenyl)phenyl]phenoxazine
CID 123712674
3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 139553033
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CID 58251251

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 132509074) is 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CCCCOc1cc2c(cc1-c1cc(-c3cc4c(cc3OCCCC)N3c5ccccc5Oc5cccc(c53)O4)cc3c(-c4cc5c(cc4OCCCC)N4c6ccccc6Oc6cccc(c64)O5)cc(-c4cc5c(cc4OCCCC)N4c6ccccc6Oc6cccc(c64)O5)c-3c1)Oc1cccc3c1N2c1ccccc1O3.
What is the InChIKey of 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is KKYBQLOSEXODJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H76N4O12/c1-5-9-41-103-87-53-71-91(111-83-37-21-33-79-95(83)99(71)67-25-13-17-29-75(67)107-79)49-59(87)57-45-58(60-50-92-72(54-88(60)104-42-10-6-2)100-68-26-14-18-30-76(68)108-80-34-22-38-84(112-92)96(80)100)47-62-61(46-57)63(65-51-93-73(55-89(65)105-43-11-7-3)101-69-27-15-19-31-77(69)109-81-35-23-39-85(113-93)97(81)101)48-64(62)66-52-94-74(56-90(66)106-44-12-8-4)102-70-28-16-20-32-78(70)110-82-36-24-40-86(114-94)98(82)102/h13-40,45-56H,5-12,41-44H2,1-4H3.
What are the key properties of 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1501.70 g/mol, XLogP of 28.90, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-[1,3,7-tris(4-butoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)azulen-5-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 132509074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).