16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine

C67H46BN3O — CID 174127904

IUPAC16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine
SMILESCc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)ccc2B2c3c(cc4c(oc5ccccc54)c31)-c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C67H46BN3O/c1-45-41-50(47-21-9-3-10-22-47)34-40-61(45)70-63-43-55(69(52-25-13-5-14-26-52)53-27-15-6-16-28-53)37-39-60(63)68-65-58(44-59-57-29-17-18-30-64(57)72-67(59)66(65)70)56-38-33-51(48-23-11-4-12-24-48)42-62(56)71(68)54-35-31-49(32-36-54)46-19-7-2-8-20-46/h2-44H,1H3
InChIKeyWATGEUCUXBJRRT-UHFFFAOYSA-N
MW919.94 g/mol
LogP17.07
Rot. Bonds8

About 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine

16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine (PubChem CID 174127904) has the molecular formula C67H46BN3O and a molecular weight of 919.94 g/mol. Its IUPAC name is 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine.

Molecular Properties

Compound Name16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine
PubChem CID174127904
Molecular FormulaC67H46BN3O
Molecular Weight919.94 g/mol
Exact Mass919.37
IUPAC Name16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine
SMILESCc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)ccc2B2c3c(cc4c(oc5ccccc54)c31)-c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C67H46BN3O/c1-45-41-50(47-21-9-3-10-22-47)34-40-61(45)70-63-43-55(69(52-25-13-5-14-26-52)53-27-15-6-16-28-53)37-39-60(63)68-65-58(44-59-57-29-17-18-30-64(57)72-67(59)66(65)70)56-38-33-51(48-23-11-4-12-24-48)42-62(56)71(68)54-35-31-49(32-36-54)46-19-7-2-8-20-46/h2-44H,1H3
InChIKeyWATGEUCUXBJRRT-UHFFFAOYSA-N
XLogP17.07
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.94
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine with MolForge

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Related Compounds

16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine
CID 174016729
16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine
CID 174127934
16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine
CID 174127940
26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
CID 174016479
16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
CID 174127808
N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
CID 174127807
N,N,5-triphenyl-8,24-bis(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine
CID 174126009
20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
CID 174127881
8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine
CID 174126016
N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine
CID 174127886
21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-3,31-dioxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine
CID 174130462
4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine
CID 174131488

Frequently Asked Questions

What is the IUPAC name of 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine?
The IUPAC name of 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine (CID 174127904) is 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine.
What is the SMILES notation for 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine?
The canonical SMILES for 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine is Cc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)ccc2B2c3c(cc4c(oc5ccccc54)c31)-c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine?
The InChIKey is WATGEUCUXBJRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46BN3O/c1-45-41-50(47-21-9-3-10-22-47)34-40-61(45)70-63-43-55(69(52-25-13-5-14-26-52)53-27-15-6-16-28-53)37-39-60(63)68-65-58(44-59-57-29-17-18-30-64(57)72-67(59)66(65)70)56-38-33-51(48-23-11-4-12-24-48)42-62(56)71(68)54-35-31-49(32-36-54)46-19-7-2-8-20-46/h2-44H,1H3.
What are the key properties of 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine?
16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine has a molecular weight of 919.94 g/mol, XLogP of 17.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine is sourced from PubChem (CID 174127904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).