16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine

C109H66B2N4O2 — CID 165164439

IUPAC16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2O3)C2(c3ccccc3-4)c3ccccc3-c3cc4c(cc32)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc1
InChIInChI=1S/C109H66B2N4O2/c1-9-29-67(30-10-1)71-49-51-97-85(53-71)87-55-73(69-33-13-3-14-34-69)57-95-107(87)114(97)99-59-79(112(75-37-17-5-18-38-75)76-39-19-6-20-40-76)61-103-105(99)110(95)93-63-83-81-45-25-27-47-89(81)109(91(83)65-101(93)116-103)90-48-28-26-46-82(90)84-64-94-102(66-92(84)109)117-104-62-80(113(77-41-21-7-22-42-77)78-43-23-8-24-44-78)60-100-106(104)111(94)96-58-74(70-35-15-4-16-36-70)56-88-86-54-72(68-31-11-2-12-32-68)50-52-98(86)115(100)108(88)96/h1-66H
InChIKeyLHILQVCXQPKPGT-UHFFFAOYSA-N
MW1485.38 g/mol
LogP23.70
Rot. Bonds10

About 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine

16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine (PubChem CID 165164439) has the molecular formula C109H66B2N4O2 and a molecular weight of 1485.38 g/mol. Its IUPAC name is 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine.

Molecular Properties

Compound Name16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine
PubChem CID165164439
Molecular FormulaC109H66B2N4O2
Molecular Weight1485.38 g/mol
Exact Mass1484.54
IUPAC Name16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2O3)C2(c3ccccc3-4)c3ccccc3-c3cc4c(cc32)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc1
InChIInChI=1S/C109H66B2N4O2/c1-9-29-67(30-10-1)71-49-51-97-85(53-71)87-55-73(69-33-13-3-14-34-69)57-95-107(87)114(97)99-59-79(112(75-37-17-5-18-38-75)76-39-19-6-20-40-76)61-103-105(99)110(95)93-63-83-81-45-25-27-47-89(81)109(91(83)65-101(93)116-103)90-48-28-26-46-82(90)84-64-94-102(66-92(84)109)117-104-62-80(113(77-41-21-7-22-42-77)78-43-23-8-24-44-78)60-100-106(104)111(94)96-58-74(70-35-15-4-16-36-70)56-88-86-54-72(68-31-11-2-12-32-68)50-52-98(86)115(100)108(88)96/h1-66H
InChIKeyLHILQVCXQPKPGT-UHFFFAOYSA-N
XLogP23.70
TPSA34.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.38
LogP ≤ 523.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine with MolForge

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Related Compounds

9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]
CID 165164525
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
24-methyl-6,11,17-triphenyl-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 155637364
2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]
CID 176844158
24-methyl-6,11,18-triphenyl-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 155637153
6,11,18-triphenyl-24-propan-2-yl-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 155637410
17-tert-butyl-6,11-diphenyl-24-(2-phenylphenyl)-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 155637245
24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-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 155637088
5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 171596793
20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine
CID 153134637
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
17-tert-butyl-24-phenyl-6,11-bis(2-phenylphenyl)-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 155637122

Frequently Asked Questions

What is the IUPAC name of 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine?
The IUPAC name of 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine (CID 165164439) is 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine.
What is the SMILES notation for 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine?
The canonical SMILES for 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2O3)C2(c3ccccc3-4)c3ccccc3-c3cc4c(cc32)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc1.
What is the InChIKey of 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine?
The InChIKey is LHILQVCXQPKPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H66B2N4O2/c1-9-29-67(30-10-1)71-49-51-97-85(53-71)87-55-73(69-33-13-3-14-34-69)57-95-107(87)114(97)99-59-79(112(75-37-17-5-18-38-75)76-39-19-6-20-40-76)61-103-105(99)110(95)93-63-83-81-45-25-27-47-89(81)109(91(83)65-101(93)116-103)90-48-28-26-46-82(90)84-64-94-102(66-92(84)109)117-104-62-80(113(77-41-21-7-22-42-77)78-43-23-8-24-44-78)60-100-106(104)111(94)96-58-74(70-35-15-4-16-36-70)56-88-86-54-72(68-31-11-2-12-32-68)50-52-98(86)115(100)108(88)96/h1-66H.
What are the key properties of 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine?
16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine has a molecular weight of 1485.38 g/mol, XLogP of 23.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-N,16-N,16-N',16-N',4,4',9,9'-octakis-phenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]-16,16'-diamine is sourced from PubChem (CID 165164439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).