N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine

C54H35BN2O2 — CID 144879620

IUPACN,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
SMILESc1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)c2cc(-c3ccccc3)ccc2n5-c2ccccc2)cc1
InChIInChI=1S/C54H35BN2O2/c1-6-16-36(17-7-1)38-26-29-48-44(30-38)45-34-47-51(35-49(45)57(48)42-24-14-5-15-25-42)59-53-32-39(37-18-8-2-9-19-37)31-52-54(53)55(47)46-28-27-43(33-50(46)58-52)56(40-20-10-3-11-21-40)41-22-12-4-13-23-41/h1-35H
InChIKeyAILLGBOMFMHQTF-UHFFFAOYSA-N
MW754.70 g/mol
LogP12.32
Rot. Bonds6

About N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine

N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine (PubChem CID 144879620) has the molecular formula C54H35BN2O2 and a molecular weight of 754.70 g/mol. Its IUPAC name is N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine.

Molecular Properties

Compound NameN,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
PubChem CID144879620
Molecular FormulaC54H35BN2O2
Molecular Weight754.70 g/mol
Exact Mass754.28
IUPAC NameN,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
SMILESc1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)c2cc(-c3ccccc3)ccc2n5-c2ccccc2)cc1
InChIInChI=1S/C54H35BN2O2/c1-6-16-36(17-7-1)38-26-29-48-44(30-38)45-34-47-51(35-49(45)57(48)42-24-14-5-15-25-42)59-53-32-39(37-18-8-2-9-19-37)31-52-54(53)55(47)46-28-27-43(33-50(46)58-52)56(40-20-10-3-11-21-40)41-22-12-4-13-23-41/h1-35H
InChIKeyAILLGBOMFMHQTF-UHFFFAOYSA-N
XLogP12.32
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine with MolForge

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Related Compounds

N,N-diphenyl-5,17-bis(9-phenylcarbazol-3-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 153317209
7,11,25,29-tetraphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene
CID 144879372
11,18,25-triphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144878752
18-(4-carbazol-9-ylphenyl)-11,25-diphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144879554
18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene
CID 144878922
8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine
CID 144879229
2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-9-phenylcarbazole;3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-9-phenylcarbazole;4,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 159745329
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101
5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 163904965
6,11,18,24-tetraphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637211
N-phenyl-4-(4-phenylphenyl)-N-[4-[6-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]aniline
CID 122524703
N,N,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 159029817

Frequently Asked Questions

What is the IUPAC name of N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?
The IUPAC name of N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine (CID 144879620) is N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine.
What is the SMILES notation for N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?
The canonical SMILES for N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine is c1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)c2cc(-c3ccccc3)ccc2n5-c2ccccc2)cc1.
What is the InChIKey of N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?
The InChIKey is AILLGBOMFMHQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN2O2/c1-6-16-36(17-7-1)38-26-29-48-44(30-38)45-34-47-51(35-49(45)57(48)42-24-14-5-15-25-42)59-53-32-39(37-18-8-2-9-19-37)31-52-54(53)55(47)46-28-27-43(33-50(46)58-52)56(40-20-10-3-11-21-40)41-22-12-4-13-23-41/h1-35H.
What are the key properties of N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?
N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine has a molecular weight of 754.70 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 144879620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).