N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine

C43H28BNOS — CID 144879475

IUPACN,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
SMILESc1ccc(-c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2cc4c(cc2C3)sc2ccccc24)cc1
InChIInChI=1S/C43H28BNOS/c1-4-12-28(13-5-1)29-22-31-23-30-25-42-36(35-18-10-11-19-41(35)47-42)27-38(30)44-37-21-20-34(26-39(37)46-40(24-29)43(31)44)45(32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-22,24-27H,23H2
InChIKeyGJUCBYLUSWMQBH-UHFFFAOYSA-N
MW617.58 g/mol
LogP9.72
Rot. Bonds4

About N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine

N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine (PubChem CID 144879475) has the molecular formula C43H28BNOS and a molecular weight of 617.58 g/mol. Its IUPAC name is N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

Compound NameN,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
PubChem CID144879475
Molecular FormulaC43H28BNOS
Molecular Weight617.58 g/mol
Exact Mass617.20
IUPAC NameN,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
SMILESc1ccc(-c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2cc4c(cc2C3)sc2ccccc24)cc1
InChIInChI=1S/C43H28BNOS/c1-4-12-28(13-5-1)29-22-31-23-30-25-42-36(35-18-10-11-19-41(35)47-42)27-38(30)44-37-21-20-34(26-39(37)46-40(24-29)43(31)44)45(32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-22,24-27H,23H2
InChIKeyGJUCBYLUSWMQBH-UHFFFAOYSA-N
XLogP9.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine with MolForge

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Related Compounds

N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine
CID 166502111
5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-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 140856036
5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-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-diamine
CID 144878790
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
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
15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
CID 144879092
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
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

Frequently Asked Questions

What is the IUPAC name of N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?
The IUPAC name of N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine (CID 144879475) is N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine.
What is the SMILES notation for N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?
The canonical SMILES for N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine is c1ccc(-c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2cc4c(cc2C3)sc2ccccc24)cc1.
What is the InChIKey of N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?
The InChIKey is GJUCBYLUSWMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28BNOS/c1-4-12-28(13-5-1)29-22-31-23-30-25-42-36(35-18-10-11-19-41(35)47-42)27-38(30)44-37-21-20-34(26-39(37)46-40(24-29)43(31)44)45(32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-22,24-27H,23H2.
What are the key properties of N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?
N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 617.58 g/mol, XLogP of 9.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,18-triphenyl-21-oxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 144879475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).